Activation of H-H, C-H, C-C, and C-Cl bonds by Pd(0). Insight from the activation strain model

Journal of Physical Chemistry A

Volumn 108, Issue 40, 2004, Pages 8460-8466

  Diefenbach, Axel ^a,b   Bickelhaupt, F Matthias ^c  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b Sercon GmbH   (Germany)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR ORBITALS; POTENTIAL ENERGY SURFACES (PES); REACTANTS; REACTION BARRIERS;

CATALYSIS; CHEMICAL ACTIVATION; ELECTRONIC STRUCTURE; ISOTHERMS; OXIDATION; PALLADIUM; PARAFFINS; PROBABILITY DENSITY FUNCTION; STEREOCHEMISTRY; SUBSTITUTION REACTIONS;

CHEMICAL BONDS;

EID: 6344255186     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047986     Document Type: Article

References (141)

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5. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
6. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
7. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
8. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
9. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
10. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
11. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
12. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
13. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
14. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
15. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
16. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
17. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
18. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
19. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
20. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
21. Experimental studies on reactions of metal complexes in the condensed phase: (a) Luh, T.-Y.; Leung, M.-k.; Wong, K.-T. Chem. Rev. 2000, 100, 3187. (b) Stürmer, R. Angew. Chem. 1999, 111, 3509. (c) Hau, L.-B.; Tanaka, M. Chem. Commun. 1999, 5, 395. (d) Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954. (e) Kayser, B.; Missling, C.; Knizek, J.; Noeth, H.; Beck, W. Eur. J. Inorg. Chem. 1998, 3, 375. (f) Guillevic, M.-A.; Rocaboy, C.; Arif, A. M.; Horvath, I. T.; Gladysz, J. A. Organometallics 1998, 17, 707. (g) Edelbach, B. L.; Lachicotte, R. J.; Jones, W. D. J. Am. Chem. Soc. 1998, 120, 2843. (h) Crabtree, R. H. Chem. Rev. 1995, 95, 987. (i) Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047. (j) Ellis, P. R.; Pearson, J. M.; Haynes, A.; Adams, H.; Bailey, N. A.; Maitlis, P. M. Organometallics 1994, 13, 3215. (k) Wright, M. W.; Smalley, T. L.; Welker, M. E.; Rheingold, A. L. J. Am. Chem. Soc. 1994, 116, 6777. (l) Sakakaurka, T.; Sodeyama, T.; Sasaki, K.; Wada, K.; Tanaka, M. J. Am. Chem. Soc. 1990, 112, 7221. (m) Casalnuovo, A. L.; Calabrese, J. C.; Milstein, D. J. Am. Chem. Soc. 1988, 110, 6738. (n) Janowics, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 705, 3929. (o) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1982, 104, 4240. (p) Hickey, C. E.; Maitlis, P. M. J. Chem. Soc., Chem. Commun. 1984, 1609. (q) Forster, D. Adv. Organomet. Chem. 1979, 17, 255. (r) Forster, D. J. Am. Chem. Soc. 1975, 97, 951.
22. (a) Eller, K.; Schwarz, H. Chem. Rev. 1991, 97, 1121.
23. (b) Armentrout, P. B.; Beauchamp, J. L. Acc. Chem. Res. 1989, 22, 315.
24. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
25. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
26. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
27. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
28. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
29. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
30. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
31. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
32. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
33. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
34. Experimental studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Brönstrup, M.; Schröder, D.; Schwarz, H. Organometallics 1999, 18, 1939. (b) Aschi, M.; Brönstrup, M.; Diefenbach, M.; Harvey, J. N.; Schröder, D.; Schwarz, H. Angew. Chem. 1998, 110, 858. (c) Freiser, B. S. J. Mass Spectrom. 1996, 31, 703. (d) van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1995, 117, 2098. (e) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 105, 1232. (f) Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815. (g) van den Berg, K. J.; Ingemann, S.; Nibbering, N. M. M.; Gregor, I. K. Rapid. Commun. Mass Spectrom. 1993, 7, 769. (h) Chowdhury, A. K.; Wilkins, C. L. J. Am. Chem. Soc. 1987, 109, 5336. (i) Weil, D. A.; Wilkins, C. L. J. Am. Chem. Soc. 1985, 107, 7316. (j) Jones, R. W.; Staley, R. H. J. Phys. Chem. 1982, 86, 1669. (k) Jones, R. W., Staley, R. H. J. Am. Chem. Soc. 1980, 102, 3794.
35. Combined experimental and theoretical studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Yi, S. S.; Reichert, E. L.; Holthausen, M. C.; Koch, W.; Weisshaar, J. C. Chem. Eur. J. 2000, 6, 2232. (b) Blomberg, M.; Yi, S. S.; Noll, R. J.; Weisshaar, J. C. J. Phys. Chem. A 1999, 103, 7254. (c) Diefenbach, M.; Brönstrup, M.; Aschi, M.; Schröder, D.; Schwarz, H. J. Am. Chem. Soc. 1999, 121, 10614. (d) Schwarz, J.; Schröder, D.; Schwarz, H.; Heinemann, C.; Hrusák, J. Helv. Chim. Acta 1996, 79, 1110.
36. Combined experimental and theoretical studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Yi, S. S.; Reichert, E. L.; Holthausen, M. C.; Koch, W.; Weisshaar, J. C. Chem. Eur. J. 2000, 6, 2232. (b) Blomberg, M.; Yi, S. S.; Noll, R. J.; Weisshaar, J. C. J. Phys. Chem. A 1999, 103, 7254. (c) Diefenbach, M.; Brönstrup, M.; Aschi, M.; Schröder, D.; Schwarz, H. J. Am. Chem. Soc. 1999, 121, 10614. (d) Schwarz, J.; Schröder, D.; Schwarz, H.; Heinemann, C.; Hrusák, J. Helv. Chim. Acta 1996, 79, 1110.
37. Combined experimental and theoretical studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Yi, S. S.; Reichert, E. L.; Holthausen, M. C.; Koch, W.; Weisshaar, J. C. Chem. Eur. J. 2000, 6, 2232. (b) Blomberg, M.; Yi, S. S.; Noll, R. J.; Weisshaar, J. C. J. Phys. Chem. A 1999, 103, 7254. (c) Diefenbach, M.; Brönstrup, M.; Aschi, M.; Schröder, D.; Schwarz, H. J. Am. Chem. Soc. 1999, 121, 10614. (d) Schwarz, J.; Schröder, D.; Schwarz, H.; Heinemann, C.; Hrusák, J. Helv. Chim. Acta 1996, 79, 1110.
38. Combined experimental and theoretical studies on reactions of ionic metal atoms and complexes in the gas phase: (a) Yi, S. S.; Reichert, E. L.; Holthausen, M. C.; Koch, W.; Weisshaar, J. C. Chem. Eur. J. 2000, 6, 2232. (b) Blomberg, M.; Yi, S. S.; Noll, R. J.; Weisshaar, J. C. J. Phys. Chem. A 1999, 103, 7254. (c) Diefenbach, M.; Brönstrup, M.; Aschi, M.; Schröder, D.; Schwarz, H. J. Am. Chem. Soc. 1999, 121, 10614. (d) Schwarz, J.; Schröder, D.; Schwarz, H.; Heinemann, C.; Hrusák, J. Helv. Chim. Acta 1996, 79, 1110.
39. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
40. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
41. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
42. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
43. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
44. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
45. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
46. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
47. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
48. Experimental studies on reactions of neutral metal atoms in the gas phase: (a) Wen Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362. (b) Wen, Y.; Yethiraj, A.; Weisshaar, J. C. J. Chem. Phys. 1997, 106, 5509. (c) Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1996, 100, 12355. (d) Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1994, 116, 8322. (e) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962, (f) Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800. (g) Ritter, D.; Carroll, J. J.; Weisshaar, J. C. J. Phys. Chem. 1992, 96, 10636. (h) Mitchell, S. A.; Hackett, P. A. J. Chem. Phys. 1990, 93, 7822, (i) Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425. (j) Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
49. Combined experimental and theoretical studies on reactions of neutral metal atoms in the gas phase: (a) Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524. (b) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955. (c) Carroll, J. J.; Weisshaar, J. C.; Siegbahn, P. E. M.; Wittborn, A. M. C.; Blomberg, M. R. A. J. Phys. Chem. 1995, 99, 14388. (d) Mitchell, S.; Blitz, M. A.; Siegbahn, P. E. M.; Svenson, M. J. Chem. Phys. 1994, 100, 423. (e) Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
50. Combined experimental and theoretical studies on reactions of neutral metal atoms in the gas phase: (a) Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524. (b) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955. (c) Carroll, J. J.; Weisshaar, J. C.; Siegbahn, P. E. M.; Wittborn, A. M. C.; Blomberg, M. R. A. J. Phys. Chem. 1995, 99, 14388. (d) Mitchell, S.; Blitz, M. A.; Siegbahn, P. E. M.; Svenson, M. J. Chem. Phys. 1994, 100, 423. (e) Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
51. Combined experimental and theoretical studies on reactions of neutral metal atoms in the gas phase: (a) Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524. (b) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955. (c) Carroll, J. J.; Weisshaar, J. C.; Siegbahn, P. E. M.; Wittborn, A. M. C.; Blomberg, M. R. A. J. Phys. Chem. 1995, 99, 14388. (d) Mitchell, S.; Blitz, M. A.; Siegbahn, P. E. M.; Svenson, M. J. Chem. Phys. 1994, 100, 423. (e) Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
52. Combined experimental and theoretical studies on reactions of neutral metal atoms in the gas phase: (a) Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524. (b) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955. (c) Carroll, J. J.; Weisshaar, J. C.; Siegbahn, P. E. M.; Wittborn, A. M. C.; Blomberg, M. R. A. J. Phys. Chem. 1995, 99, 14388. (d) Mitchell, S.; Blitz, M. A.; Siegbahn, P. E. M.; Svenson, M. J. Chem. Phys. 1994, 100, 423. (e) Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
53. Combined experimental and theoretical studies on reactions of neutral metal atoms in the gas phase: (a) Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524. (b) Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955. (c) Carroll, J. J.; Weisshaar, J. C.; Siegbahn, P. E. M.; Wittborn, A. M. C.; Blomberg, M. R. A. J. Phys. Chem. 1995, 99, 14388. (d) Mitchell, S.; Blitz, M. A.; Siegbahn, P. E. M.; Svenson, M. J. Chem. Phys. 1994, 100, 423. (e) Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
54. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
55. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
56. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
57. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
58. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
59. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
60. Theoretical studies on reactions of metal complexes: (a) Dedieu, A. Chem. Rev. 2000, 100, 543. (b) Torrent, M.; Solà, M.; Frenking, G. Chem. Rev. 2000, 100, 439. (c) Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029, (d) Aullón, G.; Alvarez, S. Inorg. Chem. 1996, 35, 3137. (e) Ziegler, T. Chem. Rev. 1991, 91, 651. (f) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (g) Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
61. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
62. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
63. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
64. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72,
65. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
66. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
67. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
68. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
69. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
70. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
71. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
72. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
73. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
74. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
75. See also, for example: (a) Lamprecht, D.; Lamprecht, G. J. J. Comput. Chem. 2000, 21, 692. (b) Minaev, B.; Agren, H. Int. J. Quantum Chem. 1999, 72, 581. (c) Su, M.-D.; Chu; S.-Y. J. Am. Chem. Soc. 1999, 121, 1045. (d) Su, M.-D-; Chu, S.-Y. Inorg. Chem. 1998, 37, 3400. (e) Su, M.-D-; Chu, S.-Y. Chem. Phys. Lett. 1998, 282, 25. (f) Albert, K.; Gisdakis, P.; Rösch, N. Organometallics 1998, 77, 1608. (g) Sakaki, S.; Biswas, B.: Sugimoto, M. Organometallics 1998, 17, 1278. (h) Hill, G. S.; Puddephatt, R. J. Organometallics 1998, 77, 1478. (i) Sakaki, S.; Ogawa, M.; Kinoshita, M. J. Phys. Chem. 1995, 99, 9933. (j) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733. (k) Perry, J. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 5013. (l) Sellers, H. J. Comput. Chem. 1990, 11, 754, (m) Rosi, M.; Bauschlinger, C. W., Jr.; Langhoff, S. R.; Partidge, H. J. Phys. Chem. 1990, 94, 8656. (n) Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177. (o) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1986, 108, 6115.
76. (a) Bickelhaupt, F. M. J. Comput. Chem. 1999, 20, 114.
77. (b) Bickelhaupt, F. M.; Ziegler, T.; von Ragué Schleyer, P. Organometallics 1995, 14, 2288.
78. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
79. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
80. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
81. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
82. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
83. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
84. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
85. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
86. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
87. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
88. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
89. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
90. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
91. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
92. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
93. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
94. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
95. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
96. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
97. Theoretical studies on reactions of neutral metal atoms: (a) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418. (c) Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318. (d) Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. (e) Siegbahn, P. E. M. Organometallics 1994, 13, 2833. (f) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870. (g) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Inorg. Chem. 1993, 32, 4218, (h) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Phys. Chem. 1993, 97, 2564. (i) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952. (j) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 4191. (k) Siegbahn, P. E. M.; Blomberg, M. R. A. J. Am. Chem. Soc. 1992, 114, 10548. (l) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095. (m) Svensson, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1991, 113, 7076. (n) Novaro, O.; Jarque, C. Theor. Chim. Acta 1991, 80, 19. (o) Blomberg, M. R. A.; Siegbahn, P. E. M.; Nagashima, U.; Wennerberg, J. J. Am. Chem. Soc. 1991, 113, 424. (p) Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1988, 92, 5679. (q) Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902. (r) Low, J. J.; Goddard, W. A., III. Organometallics 1986, 5, 609. (s) Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7109. (t) Low, J. J.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 8321.
98. Relativistic effects: (a) Moss, R. E. Advanced Molecular Quantum Mechanics; Chapman and Hall: London, 1973. (b) Pyykkö, P. Chem. Rev. 1988, 88, 563.
99. Relativistic effects: (a) Moss, R. E. Advanced Molecular Quantum Mechanics; Chapman and Hall: London, 1973. (b) Pyykkö, P. Chem. Rev. 1988, 88, 563.
100. (a) Basile, A.; Fasson, S.; Vitulli, G.; Drioli, E. Stud. Surf. Sci. Catal. 1998, 119, 453.
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105. Density functional theory (DFT): (a) Dreizler, R. M.; Gross, E. K. U. Density Functional Theory. An approach to the Quantum Many-Body Problem; Springer: Berlin, 1990. (b) Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
106. Kohn-Sham MO model in DFT: (a) Bickelhaupt, F. M.; Baerends, E. J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd., D. B., Eds.; Wiley-VCH: New York, 2000; Vol. 15, Chapter 1. (b) Baerends, E. J.; Gritsenko, O. V. J. Phys. Chem. A 1997, 101, 5383.
107. Kohn-Sham MO model in DFT: (a) Bickelhaupt, F. M.; Baerends, E. J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd., D. B., Eds.; Wiley-VCH: New York, 2000; Vol. 15, Chapter 1. (b) Baerends, E. J.; Gritsenko, O. V. J. Phys. Chem. A 1997, 101, 5383.
108. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
109. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
110. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
111. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
112. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
113. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
114. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
115. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r)
116. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
117. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
118. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
119. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
120. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
121. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
122. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
123. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
124. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
125. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
126. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
127. Amsterdam density functional (ADF) program: (a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (c) Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412. (d) Baerends, E. J.; Ros, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, S12, 169. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391. (f) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87. (g) te Velde, G.; Baerends, E. J. J. Comput, Phys. 1992, 99, 84. (h) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483. (i) Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984. (j) Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4. (k) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. (l) Becke, A. Phys. Rev. A 1988, 38, 3098. (m) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. (n) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406). (o) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057. (p) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322. (q) Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1988, S22, 173. (r) Fan, L.; Ziegler, T. J. Chem. Phys. 1990, 92, 3645. (s) Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52. (t) Baker, J. J. Comput. Chem. 1986, 7, 385.
128. ZORA approach: (a) Chang, C.; Pelissier, M.; Durand, P. Phys. Scr. 1986, 34, 394. (b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597. (c) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783. (d) van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281.
129. ZORA approach: (a) Chang, C.; Pelissier, M.; Durand, P. Phys. Scr. 1986, 34, 394. (b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597. (c) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783. (d) van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281.
130. ZORA approach: (a) Chang, C.; Pelissier, M.; Durand, P. Phys. Scr. 1986, 34, 394. (b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597. (c) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783. (d) van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281.
131. ZORA approach: (a) Chang, C.; Pelissier, M.; Durand, P. Phys. Scr. 1986, 34, 394. (b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597. (c) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783. (d) van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281.
132. Atkins, P. W. Physical Chemistry; Oxford University Press: Oxford, 1998.
133. A negative activation energy does not imply the complete absence of any barrier. The reaction is still hampered by a statistical or entropic bottleneck that is associated with the decrease in the number of available quantum states (e.g., of translation, rotation, and vibration) as one goes from the separate, unbound reactants to the tightly bound transition state.
134. Bond energy decomposition: (a) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558. (b) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755. Ziegler, T.; Rauk, A. Inorg. Chem. 1977, 16, 1. Bickelhaupt, F. M.; Nibbering, N. M. M.; van Wezenbeek, E. M.; Baerends, E. J. J. Phys. Chem. 1992, 96, 4864.
135. Bond energy decomposition: (a) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558. (b) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755. Ziegler, T.; Rauk, A. Inorg. Chem. 1977, 16, 1. Bickelhaupt, F. M.; Nibbering, N. M. M.; van Wezenbeek, E. M.; Baerends, E. J. J. Phys. Chem. 1992, 96, 4864.
136. Bond energy decomposition: (a) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558. (b) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755. Ziegler, T.; Rauk, A. Inorg. Chem. 1977, 16, 1. Bickelhaupt, F. M.; Nibbering, N. M. M.; van Wezenbeek, E. M.; Baerends, E. J. J. Phys. Chem. 1992, 96, 4864.
137. Bond energy decomposition: (a) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558. (b) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755. Ziegler, T.; Rauk, A. Inorg. Chem. 1977, 16, 1. Bickelhaupt, F. M.; Nibbering, N. M. M.; van Wezenbeek, E. M.; Baerends, E. J. J. Phys. Chem. 1992, 96, 4864.
138. N2/Cl-ra reaction, in which palladium and chlorine are partially positively and negatively charged, respectively, will be stabilized relative to the reactants, leading to a lowering of the barrier; see, for example, ref 10b.
139. We anticipate that introducing ligands into the catalytically active transition metal system brings into play the phenomenon of ligand reorganization as an additional important factor that affects the activation strain of the reaction.
140. Holleman, A. F.; Wiberg, N. Lehrbuch der Anorganischen Chemie; de Gruyter: Berlin, 1985.
141. Albright, T. A.; Burdett, J. K.; Whangbo, M.-H. Orbital Interactions in Chemistry; Wiley-Interscience: New York, 1985.