Molecular Mechanics (MM3*) Parameters for Ruthenium(II)-Polypyridyl Complexes

Inorganic Chemistry

Volumn 37, Issue 16, 1998, Pages 4120-4127

  Brandt, Peter ^a   Norrby, Thomas ^a   Åkermark, Björn ^a   Norrby, Per Ola ^b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001403425     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic980021i     Document Type: Article

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85. For earlier uses of Hessians in force field parametrization, see for example: (a) Dasgupta, S.; Goddard, W. A., III. J. Chem. Phys. 1989, 90, 7207. (b) Maple, J. R.; Hwang, M.-J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162. (c) Hwang, M.-J.; Stockfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515. (d) Dasgupta, S.; Yamasaki, T.; Goddard, W. A., III. J. Chem. Phys. 1996, 104, 2898.
86. For earlier uses of Hessians in force field parametrization, see for example: (a) Dasgupta, S.; Goddard, W. A., III. J. Chem. Phys. 1989, 90, 7207. (b) Maple, J. R.; Hwang, M.-J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162. (c) Hwang, M.-J.; Stockfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515. (d) Dasgupta, S.; Yamasaki, T.; Goddard, W. A., III. J. Chem. Phys. 1996, 104, 2898.
87. For earlier uses of Hessians in force field parametrization, see for example: (a) Dasgupta, S.; Goddard, W. A., III. J. Chem. Phys. 1989, 90, 7207. (b) Maple, J. R.; Hwang, M.-J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162. (c) Hwang, M.-J.; Stockfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515. (d) Dasgupta, S.; Yamasaki, T.; Goddard, W. A., III. J. Chem. Phys. 1996, 104, 2898.
88. For a discussion of the trans effect, see for example: (a) Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon: Oxford, 1984; p 1352. The problem of unequal bond lengths to electronically similar ligands has been addressed previously in inorganic molecular mechanics, in particular in relation to the Jahn-Teller effect. For examples, see: (b) Manchanda, R.; Zimmer, M.; Brudvig, G. W.; Crabtree, R. H. J. Mol. Struct. 1994, 323, 257. (c) Comba, P.; Zimmer, M. Inorg. Chem. 1994, 33, 5368. (d) Burton, V. J.; Deeth, R. J.; Kemp, C. M.; Gilbert, P. J. J. Am. Chem. Soc. 1995, 117, 8407.
89. For a discussion of the trans effect, see for example: (a) Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon: Oxford, 1984; p 1352. The problem of unequal bond lengths to electronically similar ligands has been addressed previously in inorganic molecular mechanics, in particular in relation to the Jahn-Teller effect. For examples, see: (b) Manchanda, R.; Zimmer, M.; Brudvig, G. W.; Crabtree, R. H. J. Mol. Struct. 1994, 323, 257. (c) Comba, P.; Zimmer, M. Inorg. Chem. 1994, 33, 5368. (d) Burton, V. J.; Deeth, R. J.; Kemp, C. M.; Gilbert, P. J. J. Am. Chem. Soc. 1995, 117, 8407.
90. For a discussion of the trans effect, see for example: (a) Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon: Oxford, 1984; p 1352. The problem of unequal bond lengths to electronically similar ligands has been addressed previously in inorganic molecular mechanics, in particular in relation to the Jahn-Teller effect. For examples, see: (b) Manchanda, R.; Zimmer, M.; Brudvig, G. W.; Crabtree, R. H. J. Mol. Struct. 1994, 323, 257. (c) Comba, P.; Zimmer, M. Inorg. Chem. 1994, 33, 5368. (d) Burton, V. J.; Deeth, R. J.; Kemp, C. M.; Gilbert, P. J. J. Am. Chem. Soc. 1995, 117, 8407.
91. For a discussion of the trans effect, see for example: (a) Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon: Oxford, 1984; p 1352. The problem of unequal bond lengths to electronically similar ligands has been addressed previously in inorganic molecular mechanics, in particular in relation to the Jahn-Teller effect. For examples, see: (b) Manchanda, R.; Zimmer, M.; Brudvig, G. W.; Crabtree, R. H. J. Mol. Struct. 1994, 323, 257. (c) Comba, P.; Zimmer, M. Inorg. Chem. 1994, 33, 5368. (d) Burton, V. J.; Deeth, R. J.; Kemp, C. M.; Gilbert, P. J. J. Am. Chem. Soc. 1995, 117, 8407.
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