Density functional theory study of redox pairs. 1. Dinuclear iron complexes that undergo multielectron redox reactions accompanied by a reversible structural change

Journal of the American Chemical Society

Volumn 122, Issue 38, 2000, Pages 9143-9154

  Baik, Mu Hyun ^a   Ziegler, Tom ^b   Schauer, Cynthia K ^a  

^a University of North Carolina at Chapel Hill   (United States)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

IRON COMPLEX; LITHIUM; METHYL GROUP; POTASSIUM; SODIUM;

ARTICLE; CHEMICAL BINDING; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; DENSITY; ENERGY TRANSFER; MOLECULAR MODEL; OXIDATION REDUCTION POTENTIAL; OXIDATION REDUCTION REACTION; SOLVATION; THEORY;

EID: 0034721429     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993522r     Document Type: Article

References (124)

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13. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
14. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
15. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
16. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
17. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
18. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
19. - redox behavior, see the following: (a) Dessy, R. E.; Weissman, P. M.; Pohl, R. L. J. Am. Chem. Soc. 1966, 88, 5117. (b) Dessy, R. E.; Kornman, R.; Smith, C.; Haytor, R. J. Am. Chem. Soc. 1968, 90, 2001. Dessy, R. E.; Rheingold, A. L.; Howard, G. D. J. Am. Chem. Soc. 1972, 94, 746. Collman, J. P.; Rothrock, R. K.; Kinte, R. G.; Moore, E. J.; Rose-Munch, F. Inorg. Chem. 1982, 21, 146. (e) Ginsburg, R. E.; Rothrock, R. K.; Finke, R. G.; Collman, J. P.; Dahl, R. L. J. Am. Chem. Soc. 1979, 101, 6550. (f) Fernandes, J. B.; Zhang, L. Q.; Schultz, F. A. J. Electroanal. Chem. 1991, 297, 145. (g) Smith, D. A.; Zhung, B.; Newton, W. E.; McDonald, J. W.; Schultz, F. A. Inorg. Chem. 1987, 26, 2524. (h) DiMaio A. J.; Rheingold A. L.; Chin T. T.; Pierce D. T.; Geiger, W. E. Organometallics 1998, 17, 1169. Chin, T. T.; Geiger, W. E.; Rheingold, A. L. J. Am. Chem. Soc. 1996, 118, 5002.
20. - behavior in dinuclear M-M bonded systems, see: (a) Gaudiello, J. G.; Wright, T. C.; Jones, R. A.; Bard, A. J. J. Am. Chem. Soc. 1985, 107, 888. (b) Mann, K. R.; Rhodes, M. R. Inorg. Chem. 1984, 23, 2053. (c) Hill, M. G.; Mann, K. R. Inorg. Chem. 1991, 30, 1431. Tommasino, J. B.; de Montauzon, D.; He, X.; Maisonnat, A.; Poilblanc, R.; Verpeaus, J. N.; Amatore, C. Organometallics 1992, 11, 4150. (e) Moulton, R.; Weidman, T. W.; Vollhardt, K. P. C.; Bard, A. J. Inorg. Chem. 1986, 25, 1846. (f) Bond, A. M.; Colton, R.; Jackowski, J. J. Inorg. Chem. 1978, 17, 2153.
21. - behavior in dinuclear M-M bonded systems, see: (a) Gaudiello, J. G.; Wright, T. C.; Jones, R. A.; Bard, A. J. J. Am. Chem. Soc. 1985, 107, 888. (b) Mann, K. R.; Rhodes, M. R. Inorg. Chem. 1984, 23, 2053. (c) Hill, M. G.; Mann, K. R. Inorg. Chem. 1991, 30, 1431. Tommasino, J. B.; de Montauzon, D.; He, X.; Maisonnat, A.; Poilblanc, R.; Verpeaus, J. N.; Amatore, C. Organometallics 1992, 11, 4150. (e) Moulton, R.; Weidman, T. W.; Vollhardt, K. P. C.; Bard, A. J. Inorg. Chem. 1986, 25, 1846. (f) Bond, A. M.; Colton, R.; Jackowski, J. J. Inorg. Chem. 1978, 17, 2153.
22. - behavior in dinuclear M-M bonded systems, see: (a) Gaudiello, J. G.; Wright, T. C.; Jones, R. A.; Bard, A. J. J. Am. Chem. Soc. 1985, 107, 888. (b) Mann, K. R.; Rhodes, M. R. Inorg. Chem. 1984, 23, 2053. Hill, M. G.; Mann, K. R. Inorg. Chem. 1991, 30, 1431. Tommasino, J. B.; de Montauzon, D.; He, X.; Maisonnat, A.; Poilblanc, R.; Verpeaus, J. N.; Amatore, C. Organometallics 1992, 11, 4150. (e) Moulton, R.; Weidman, T. W.; Vollhardt, K. P. C.; Bard, A. J. Inorg. Chem. 1986, 25, 1846. (f) Bond, A. M.; Colton, R.; Jackowski, J. J. Inorg. Chem. 1978, 17, 2153.
23. - behavior in dinuclear M-M bonded systems, see: (a) Gaudiello, J. G.; Wright, T. C.; Jones, R. A.; Bard, A. J. J. Am. Chem. Soc. 1985, 107, 888. (b) Mann, K. R.; Rhodes, M. R. Inorg. Chem. 1984, 23, 2053. (c) Hill, M. G.; Mann, K. R. Inorg. Chem. 1991, 30, 1431. Tommasino, J. B.; de Montauzon, D.; He, X.; Maisonnat, A.; Poilblanc, R.; Verpeaus, J. N.; Amatore, C. Organometallics 1992, 11, 4150. (e) Moulton, R.; Weidman, T. W.; Vollhardt, K. P. C.; Bard, A. J. Inorg. Chem. 1986, 25, 1846. (f) Bond, A. M.; Colton, R.; Jackowski, J. J. Inorg. Chem. 1978, 17, 2153.
24. - behavior in dinuclear M-M bonded systems, see: (a) Gaudiello, J. G.; Wright, T. C.; Jones, R. A.; Bard, A. J. J. Am. Chem. Soc. 1985, 107, 888. (b) Mann, K. R.; Rhodes, M. R. Inorg. Chem. 1984, 23, 2053. (c) Hill, M. G.; Mann, K. R. Inorg. Chem. 1991, 30, 1431. Tommasino, J. B.; de Montauzon, D.; He, X.; Maisonnat, A.; Poilblanc, R.; Verpeaus, J. N.; Amatore, C. Organometallics 1992, 11, 4150. (e) Moulton, R.; Weidman, T. W.; Vollhardt, K. P. C.; Bard, A. J. Inorg. Chem. 1986, 25, 1846. (f) Bond, A. M.; Colton, R.; Jackowski, J. J. Inorg. Chem. 1978, 17, 2153.
25. - behavior in dinuclear M-M bonded systems, see: (a) Gaudiello, J. G.; Wright, T. C.; Jones, R. A.; Bard, A. J. J. Am. Chem. Soc. 1985, 107, 888. (b) Mann, K. R.; Rhodes, M. R. Inorg. Chem. 1984, 23, 2053. (c) Hill, M. G.; Mann, K. R. Inorg. Chem. 1991, 30, 1431. Tommasino, J. B.; de Montauzon, D.; He, X.; Maisonnat, A.; Poilblanc, R.; Verpeaus, J. N.; Amatore, C. Organometallics 1992, 11, 4150. (e) Moulton, R.; Weidman, T. W.; Vollhardt, K. P. C.; Bard, A. J. Inorg. Chem. 1986, 25, 1846. (f) Bond, A. M.; Colton, R.; Jackowski, J. J. Inorg. Chem. 1978, 17, 2153.
26. 2) that display a single two-electron reduction accompanied by cleavage of an Fe-Fe bond. (a) Bautista, M. T.; White, P. S.; Schauer, C. K. J. Am. Chem. Soc. 1991, 113, 8963. (b) Koide, Y.; Bautista, M. T.; White, P. S.; Schauer, C. K. Inorg. Chem. 31, 1992, 3690. Koide, Y.; Schauer, C. K. Organometallics 1993, 12, 4854. Collins, B. E.; Koide, Y.; Schauer, C. K.; White, P. S. Inorg. Chem. 1997, 36, 6172.
27. 2) that display a single two- electron reduction accompanied by cleavage of an Fe-Fe bond. (a) Bautista, M. T.; White, P. S.; Schauer, C. K. J. Am. Chem. Soc. 1991, 113, 8963. (b) Koide, Y.; Bautista, M. T.; White, P. S.; Schauer, C. K. Inorg. Chem. 31, 1992, 3690. Koide, Y.; Schauer, C. K. Organometallics 1993, 12, 4854. Collins, B. E.; Koide, Y.; Schauer, C. K.; White, P. S. Inorg. Chem. 1997, 36, 6172.
28. 2) that display a single two- electron reduction accompanied by cleavage of an Fe-Fe bond. (a) Bautista, M. T.; White, P. S.; Schauer, C. K. J. Am. Chem. Soc. 1991, 113, 8963. (b) Koide, Y.; Bautista, M. T.; White, P. S.; Schauer, C. K. Inorg. Chem. 31, 1992, 3690. Koide, Y.; Schauer, C. K. Organometallics 1993, 12, 4854. Collins, B. E.; Koide, Y.; Schauer, C. K.; White, P. S. Inorg. Chem. 1997, 36, 6172.
29. 2) that display a single two- electron reduction accompanied by cleavage of an Fe-Fe bond. (a) Bautista, M. T.; White, P. S.; Schauer, C. K. J. Am. Chem. Soc. 1991, 113, 8963. (b) Koide, Y.; Bautista, M. T.; White, P. S.; Schauer, C. K. Inorg. Chem. 31, 1992, 3690. Koide, Y.; Schauer, C. K. Organometallics 1993, 12, 4854. Collins, B. E.; Koide, Y.; Schauer, C. K.; White, P. S. Inorg. Chem. 1997, 36, 6172.
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35. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
36. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
37. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
38. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
39. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
40. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
41. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
42. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
43. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
44. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
45. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
46. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
47. For reports of calculating redox potentials using ab initio methods, see: (a) Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048. (b) Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083. (c) Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B 1997, 101, 623. Moock, K. H.; Macgregor, S. A.; Heath, G. A.; Derrick, S.; Boere, R. T. J. Chem. Soc, Dalton Trans. 1996, 2067. (e) Macgregor, S. A.; Moock, K. H. Inorg. Chem. 1998, 37, 3284. (f) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. (g) Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4694. (h) Konecny, R.; Li, J.; Fisher, C. L.; Dillet, B.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 940. Li, J.; Nelson, M. R.; Peng, C. Y.; Bashford, D.; Noodleman, L. J. Phys. Chem. A 1998, 102, 6311. (j) Li, J.; Fisher, C. L.; Konecny, R.; Bashford, D.; Noodleman, L. Inorg. Chem. 1999, 38, 929. (k) Mouesca, J.-M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898. (l) Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2000, 2, 1231. Kettle, L. J.; Bates, S. P.; Mount, A. R. Phys. Chem. Chem. Phys. 2000, 2, 195. (n) Reynolds, C. A. Int. J. Quantum Chem. 1995, 56, 677.
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78. Van Leeuwen and Baerends have proposed a functional (LB94) with a correct long-range behavior and have shown that the typical errors of HOMO eigenvalues (ref 24), which might be as large as 5 eV, can be corrected efficiently by using this new functional. Using the LB94 functional on the PW91-optimized geometry, a negative HOMO eigenvalue (-2.70 eV) is obtained. This result provides an argument that the unbound electron may arise from the wrong long-range behavior of the commonly available functionals. Unfortunately, the short-range behavior of the LB94 functional gives rise to inaccurate binding energies, so that the evaluation of the relative stabilities on the basis of LB94-binding energies of the three species is not recommended.
79. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421.
80. The definition of binding energy differs slightly in the two DFT packages used. In ADF calculations, atomic calculations are carried out by treating the atoms as spin-restricted symmetric objects, which leads to a description of the atoms that does not correspond to the correct multiplet state. DMol carries out a full atomic calculation using the parameters defined for the molecule. The energies formally assigned to the atoms in ADF are therefore higher than those in DMoI. Since binding energy is defined as the total molecular energy minus the sum of atomic energies, DMol and ADF binding energies are shifted by a constant value for a given composition of the molecule. The two conventions of reference energies will afford the same energy differences for processes in which no bond is broken. For bond dissociation energies appropriate corrections are added to the ADF atomic energies to obtain the correct bond dissociation energies.
81. 0/-/2-, a demanding full vibrational calculation was carried out to assess the magnitude of the changes in zero-point energy and intramolecular vibrational entropy. The zero-point energy correction to the disproportionation free energy was +0.05. and the intramolecular vibrational correction was +0.02 V. Therefore, errors of less than 100 mV are expected from neglecting these contributions. The electronic contribution to entropy is expected to be smaller than the vibrational entropy (refs 27a-c). Details of the zero-point energy and vibrational calculations are given in the Supporting Information.
82. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron-transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
83. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
84. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
85. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
86. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
87. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
88. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
89. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
90. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
91. The work of Richardson et al. delineates the factors in the thermochemical interpretation of electrode potentials for transition metal complexes in terms of bond energies, entropy changes, and solvation energies. Gas-phase free energies of ionization measured using the electron- transfer equilibrium technique can be combined with electrochemical data to extract the differential solvation energy for a redox pair. (a) Richardson, D. E. Inorg. Chem. 1990, 29, 3213. (b) Richardson, D. E.; Sharpe, P. Inorg. Chem. 1991, 30, 1412. Richardson, D. E.; Sharpe, P. Inorg. Chem. 1993, 32, 1809. Richardson, D. E.; Lang, L.; Eyler, J. R.; Kircus, S. R.; Zheng, X.; Morse, C. A.; Hughes, R. P. Organometallics 1997, 16, 149. (e) Richardson, D. E.; Ryan, M. F.; Geiger, W. E.; Chin, T. T.; Hughes, R. P.; Curnow, O. J. Organometallics 1993, 12, 613. (f) Richardson, D. E.; Ryan, M. F. Khan, N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482. (g) Sharpe, P.; Richardson, D. E. J. Am. Chem. Soc. 1991, 113, 8339. (h) Sharpe, P.; Alameddin, G.; Richardson, D. E. J. Am. Chem. Soc. 1994, 116, 11098. Ryan, M. F.; Eyler, J. R.; Richardson, D. E. J. Am. Chem. Soc. 1992, 114, 8611. (j) Ryan, M. F.; Richardson, D. E. Lichtenberger, D. L.; Gruhn, N. E. Organometallics 1994, 13, 1190.
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