IrII(ethene): Metal or carbon radical?

Journal of the American Chemical Society

Volumn 127, Issue 6, 2005, Pages 1895-1905

  Hetterscheid, Dennis G H ^a   Kaiser, Jasper ^a   Reijerse, Eduard ^b   Peters, Theo P J ^a   Thewissen, Simone ^a   Blok, Arno N J ^a   Smits, Jan M M ^a   De Gelder, René ^a   De Bruin, Bas ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; DISSOCIATION; FREE RADICALS; OXIDATION; PROBABILITY DENSITY FUNCTION; SOLVENTS;

CARBON RADICALS; LIGANDS; REACTIVE RADICALS; REAGENTS;

ORGANOMETALLICS;

ACETONE; ACETONITRILE; ETHYLENE DERIVATIVE; IRIDIUM; N (2 PYRIDYLMETHYL) N,N DI[(6 METHYL 2 PYRIDYL)METHYL]AMINE; N,N,N TRI(6 METHYL 2 PYRIDYLMETHYL)AMINE; NITRIC OXIDE; RADICAL; UNCLASSIFIED DRUG;

ADDITION REACTION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON SPIN RESONANCE; HYDROLYSIS; OXIDATION; SUBSTITUTION REACTION; X RAY CRYSTALLOGRAPHY;

EID: 13644250684     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0439470     Document Type: Article

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73. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
74. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
75. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
76. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
77. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
78. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
79. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
80. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
81. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
82. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
83. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
84. Most transition metal TEMPO complexes contain neutral TEMPO radical ligands: (a) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1981, 20, 2677. (b) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1983, 22, 1962. (c) Porter, L. C.; Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1986, 25, 678. (d) Dong, T.-Y.; Hendrickson, D. N.; Felthouse, T. R.; Shieh, H.-S. J. Am. Chem. Soc. 1984, 106, 5373. (e) Felthouse, T. R.; Dong, T.-Y.; Hendrickson, D. N.; Shieh, H.-S.; Thompson, M. R. J. Am. Chem. Soc. 1986, 108, 8201. (f) Dickman, M. H.; Porter, L. C.; Doedens, R. J. Inorg. Chem. 1986, 25, 2595. (g) Anderson, O. P.; Keuchler, T. C. Inorg. Chem. 1980, 19, 1417. (h) Griesar, K.; Haase, W.; Svoboda, I.; Fuess, H. Inorg. Chim. Acta 1999, 287, 181. (i) Laugier, J.; Latour, J.-M.; Caneschi, A.; Rey, P. Inorg. Chem. 1991, 30, 4474. (j) Cogne, A.; Beolorizky, E.; Laugier, J. L.; Rey, P. Inorg. Chem. 1994, 33, 3364. (k) Seyler, J. W.; Fanwick, P. E.; Leidner, C. R. Inorg. Chem. 1992, 31, 3699. (l) Baskett, M.; Lathi, P. M.; Palacio, F. Polyhedron 2003, 22, 2363.
85. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
86. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
87. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
88. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
89. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
90. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
91. 2-N, O coordinated: (a) Jaitner, P.; Huber, W.; Huttner, G.; Scheidsteger, O. J. Organomet. Chem. 1983, 259, C1-C5. (b) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. J. Organomet. Chem. 1986, 311, 379-385. (c) Jaitner, P.; Huber, W.; Gieren, A.; Betz, H. Z. Anorg. Allg. Chem. 1986, 538, 53-60. (d) Dickman, M. H.; Doedens, R. J. Inorg. Chem. 1982, 21, 682-684. (e) Okunaka, M.; Matsubayashi, G.; Tanaka, T. Bull. Chem. Soc. Jpn. 1977, 50, 1070-1073. (f) Jaitner, P.; Huber, W. Inorg. Chim. Acta 1987, 129, L45-L46. (g) Mindiola, D. J.; Waterman, R.; Jenkins, D. M.; Hillhouse, G. L. Inorg. Chim. Acta 2003, 345, 299-308.
92. (a) Evans, W. J.; Perotti, J. M.; Doedens, R. J.; Ziller, J. W. Chem. Commun. 2001, 2326-2327.
93. (b) Huang, K.-W.; Waymouth, R. M. J. Am. Chem. Soc. 2002, 124, 8200.
94. The entropy contribution for an incoming MeCN fragment in acetonitrile solution should be quite low, but this is not easily calculated with the applied gas-phase type calculations.
95. 4+ reveals these same masses.
96. Michelin, R. A.; Mozzon, M.; Bertani, R. Coordin. Chem. Rev. 1996, 147, 299.
97. Chin, C. S.; Chong, D.; Lee, B.; Jeong, H.; Won, G.; Do, Y.; Park, Y. J. organometallics, 2000, 19, 638, and references therein.
98. Herde, J. L.; Lambert, J. C.; Senoff, C. V. Inorg. Synth. 1974, 15, 18.
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100. Spek, A. L. PLATON, A Multipurpose Crystallographic Tool. Utrecht University, Utrecht, The Netherlands, 2003.
101. (a) Ahlrichs, R.; Bär, M.; Baron, H.-P.; Bauernschmitt, R.; Böcker, S.; Ehrig, M.; Eichkorn, K.; Elliott, S.; Furche, F.; Haase, F.; Häser, M.; Hättig, C.; Horn, H.; Huber, C.; Huniar, U.; Kattannek, M.; Köhn, A.; Kölmel, C.; Kollwitz, M.; May, K.; Ochsenfeld, C.; Öhm, H.; Schäfer, A.; Schneider, U.; Treutler, O.; Tsereteli, K.; Unterreiner, B.; von Arnim, M.; Weigend, F.; Weis, P.; Weiss, H. Turbomole Version 5, January 2002. Theoretical Chemistry Group, University of Karlsruhe;
102. (b) Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346.
103. (c) Turbomole basisset library, Turbomole Version 5, see (a);
104. (d) Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
105. (e) Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
106. (f) Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
107. (a) PQS version 2.4, 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA (the Baker optimizer is available separately from PQS upon request);
108. (b) Baker, J. J. Comput. Chem. 1986, 7, 385.
109. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3089.
110. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
111. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
112. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
113. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
114. (d) All calculations were performed using the Turbomole functional "b3-lyp", which is not identical to the Gaussian "B3LYP" functional.
115. Lead reference for calculation of g-tensor (Zeeman interactions) parameters: van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1997, 107, 2488. Lead reference for calculation of A-tensor (Nuclear magnetic dipole hyperfine interactions) parameters: van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1998, 108, 4783.
116. Lead reference for calculation of g-tensor (Zeeman interactions) parameters: van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1997, 107, 2488. Lead reference for calculation of A-tensor (Nuclear magnetic dipole hyperfine interactions) parameters: van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1998, 108, 4783.
117. ADF2000.02. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) Versluis, L.; Ziegler, T.; J. Chem. Phys. 1988, 88, 322. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99 (1), 84. (d) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
118. ADF2000.02. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) Versluis, L.; Ziegler, T.; J. Chem. Phys. 1988, 88, 322. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99 (1), 84. (d) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
119. ADF2000.02. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) Versluis, L.; Ziegler, T.; J. Chem. Phys. 1988, 88, 322. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99 (1), 84. (d) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
120. ADF2000.02. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) Versluis, L.; Ziegler, T.; J. Chem. Phys. 1988, 88, 322. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99 (1), 84. (d) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.