A theoretical examination of the solvent dependence of the metal-to- ligand charge-transfer band in amino ruthenium complexes

Journal of the American Chemical Society

Volumn 121, Issue 2, 1999, Pages 399-404

  Pearl, Greg M ^a   Zerner, Michael C ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX; RUTHENIUM; SOLVENT;

ARTICLE; CALCULATION; ELECTRON TRANSPORT; LIGAND BINDING; METAL BINDING; MODEL; PREDICTION; QUANTUM CHEMISTRY; SPECTROSCOPY;

EID: 0033585572     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9819965     Document Type: Article

References (42)

1. (a) Karelson, M. M.; Katritzky, A. R.; Zerner, M. C. Int. J. Quantum Chem. 1986, S20, 521.
2. (b) Karelson, M. M.; Zerner, M. C. J. Phys. Chem. 1992, 96, 6949.
3. (c) Rösch, N.; Zerner, M. C. J. Phys. Chem. 1994, 98, 5817.
4. Mennucci, B.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1995, 102, 6837.
5. Stavrev, K. K.; Tamm, T.; Zerner, M. C. Int. J. Quantum Chem. 1996, 30, 1585.
6. Coutinho, K.; Canuto, S.; Zerner, M. C. Int. J. Quantum Chem. 1997, 65, 885.
7. Jorgensen, W. L.; Severance, D. L. J. Am. Chem. Soc. 1990, 112, 4768.
8. Ford, P.; Rudd, De F. P.; Gaunder, R.; Taube, H. J. Am. Chem. Soc. 1968, 90, 1187.
9. Stavrev, K. K.; Zerner, M. C.; Meyer, T. J. J. Am. Chem. Soc. 1995, 117, 8684.
10. Zeng, J.; Hush, N. S.; Reimers, J. R. J. Am. Chem. Soc. 1996, 118, 2059.
11. Curtis, J. C.; Meyer, T. J. J. Inorg. Chem. 1982, 21, 1562.
12. Meyer, T. J. Pure Appl. Chem. 1986, 58, 1193.
13. Woitellier, S.; Launay, J. P.; Joachim, C. Chem. Phys. 1989, 131, 481.
14. Jurus, A.; Balzani, V.; Barigelletti, F.; Campagna, S.; Belser, P.; von Zelewsky, A. Coord. Chem. Rev. 1988, 84, 85.
15. Ondrechen, M. J.; Ratner, M. A.; Ellis, D. E. J. Am. Chem. Soc. 1981, 103, 1656.
16. Richardson, D. E.; Taube, H. J. Am. Chem. Soc. 1983, 105, 40.
17. Ridley, J.; Zerner, M. C. Theor. Chim. Acta 1973, 32, 111-134.
18. (a) Zerner, M. C. In Reviews of Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishing: New York, 1991; Vol. 2, pp 313-366.
19. (b) Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970.
20. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
21. Gao, J. Reviews In Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers Inc.: New York, 1996; Vol. 7, Chapter 3.
22. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
23. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718.
24. Thompson, M. A. J. Phys. Chem. 1995, 99, 4794.
25. Eurenius, K. P.; Chatfield, D. C.; Brooks, B. R. Int. J. Quantum Chem. 1996, 60, 1189.
26. Broo, A.; Pearl, G.; Zerner, M. C. J. Phys. Chem. A 1997, 101, 2478.
27. ZINDO-97, a semiempirical program package. M. C. Zerner, C. Warren, J. E. Ridley, A. D. Bacon, R. F. Kirchner, W. D. Edwards, J. McKelvey, J. C. Culberson, J. D. Head, B. Weimer, A. D. Cameron, M. Kotzian, N. Rösch, B. Parkinson, J. Yu, R. Pitzer, M. Cory, T. Tamm, M. Karelson, an G. Pearl; University of Florida, Gainesville, FL 32611.
28. Berendsen, H. J. C.; Postma, J. P. M.; von Gunstarin, W. F.; Hermans, J. Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, Holland, 1981.
29. Niketic, S. R.; Rasmussen; K. The Consistent Force Field; Springer: New York, 1977.
30. Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765.
31. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montogomery, K. Raghavachari, M. A. Allaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Reploge, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Detrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. Pople; Gaussian; Gaussian Inc.: Pittsburgh, PA.
32. GAMESS; M. W. Schmidt, K. K. Baldridge, J. J. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nugyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Motgomery, Jr.: Distributed by M. Schmidt, Department of Chemistry, Iowa State University, Ames, Iowa.
33. Broo, A.; Lincoln, P. Inorg. Chem. 1997, 36, 2544.
34. Tamm, T.; Zerner, M. C. In preparation.
35. Zerner, M. C. Navel Research Reviews, Four 1993-One 1994.
36. Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305, 8552.
37. Cramer, C. J.; Truhlar, D. G. J. Comput. Chem. 1992, 13, 1089.
38. Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213.
39. Cramer, C. J.; Truhlar, D. G. Review in Computational Chemistry; Lipkowitz, K., Boyd, D. B., Eds.; VCH Publishers: New York, Vol 6.
40. See also the review by: Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
41. Karelson, M.; Tamm, T.; Zerner, M. C. J. Phys. Chem. 1993, 97, 11901.
42. Marten, B.; Kim, K.; Cortis, C.; Friesner, R. J. Phys. Chem. 1996, 100, 11775.