Solvent effect on the optical properties of [(NH3)5Ru-pyrazine]+m (m=2,3) complexes by ab initio calculations

Journal of Chemical Physics

Volumn 109, Issue 19, 1998, Pages 8583-8590

  Cacelli, Ivo ^a   Ferretti, Alessandro ^b  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001735133     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477523     Document Type: Article

References (42)

1. M. Hanack, S. Deger, and A. Lange, Coord. Chem. Rev. 83, 115 (1988);
2. M. Hanack, Mol. Cryst. Liq. Cryst. 160, 133 (1988).
3. P. N. Prasad and D. J. Williams, Introduction to Nonlinear Optical Effects in Molecules & Polymers (Wiley, New York, 1991).
4. M. D. Ward, Chem. Soc. Rev. 24, 121 (1995).
5. P. Lainé, V. Marvaud, A. Gourdon, J.-P. Launay, R. Argazzi, and C.-A. Bignozzi, Inorg. Chem. 35, 711 (1996).
6. A. Ferretti and A. Lami, Chem. Phys. 181, 107 (1994);
7. Chem. Phys. Lett. 220, 327 (1994).
8. A. Ferretti, A. Lami, and G. Villani, J. Phys. Chem. 101, 9439 (1997).
9. C. Creutz and M. H. Chou, Inorg. Chem. 26, 2995 (1987).
10. Y. Dong, J. T. Hupp, and D. L. Yoon, J. Am. Chem. Soc. 115, 4379 (1993).
11. J. T. Hupp and Y. Dong, Inorg. Chem. 33, 4421 (1994).
12. A. Ferretti, A. Lami, and G. Villani, Inorg. Chem. 37, 4460 (1998).
13. L.-T. Zhang and M. J. Ondrechen, Inorg. Chim. Acta 226, 43 (1994).
14. Y. K. Shin, B. S. Brunschwig, C. Creutz, M. D. Newton, and N. Sutin, J. Phys. Chem. 100, 1104 (1996).
15. O. V. Sizova, V. I. Baranovski, N. V. Ivanova, and A. I. Panin, Int. J. Quantum Chem. 63, 853 (1997).
16. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
17. A. Warshel, J. Phys. Chem. 83, 1640 (1979).
18. V. Luzhkov and A. Warshel, J. Am. Chem. Soc. 113, 4491 (1991).
19. C. J. Cramer and D. J. Thrular, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1995), Vol. 6.
20. J. Tomasi, B. Mennucci, R. Cammi, and M. Cossi, in Computational Approaches to Biochemical Reactivity, edited by G. Nárayt-Szabó and A. Warshel (Kluwer Academic, Amsterdam, 1997), pp. 1-102.
21. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
22. B. Mennucci and J. Tomasi, J. Chem. Phys. 106, 5151 (1997).
23. V. G. Levich, Adv. Electrochem. Electrochem. Eng. 4, 249 (1966).
24. S. Lee and J. T. Hynes, J. Chem. Phys. 88, 6853 (1988).
25. H. J. Kim and J. T. Hynes, J. Chem. Phys. 93, 5194 (1990).
26. M. A. Aguilar, J. Olivares del Valle, and J. Tomasi, J. Chem. Phys. 98, 7375 (1993).
27. R. Cammi and J. Tomasi, Int. J. Quantum Chem. 29, 465 (1995).
28. M. E. Gress, C. Creutz, and C. O. Quicksall, Inorg. Chem. 20, 1522 (1981).
29. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985);
30. 82, 284 (1985);
31. 82, 299 (1985).
32. B. Huron, J.-P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973).
33. C. Angeli, R. Cimiraglia, M. Persico, and A. Toniolo, Theor. Chem. Acc. 98, 57 (1997).
34. C. Angeli and M. Persico, Theor. Chem. Acc. 98, 117 (1997).
35. R. Cimiraglia, J. Chem. Phys. 83, 1746 (1985).
36. J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian, and M. J. Frisch, J. Phys. Chem. 100, 16098 (1996).
37. M. Cossi, V. Barone, R. Cammi, and J. Tomasi, Chem. Phys. Lett. 255, 327 (1996).
38. V. Barone, M. Cossi, and J. Tomasi, J. Chem. Phys. 107, 3210 (1997).
39. Y. Luo, H. Ågren, and K. V. Mikkelsen, Chem. Phys. Lett. 275, 145 (1997).
40. A. Papazyan and A. Warshel, J. Chem. Phys. 107, 7975 (1997).
41. I. Cacelli and A. Ferretti, in Verso la Complessita' Molecolare: Modelli per la Dinamica ed i Processi Reattivi, edited by G. Villani (Servizio Tecnografico Area di Ricerca del CNR, Pisa, 1997).
42. P. C. Ford, De F. P. Rudd, R. Gaunder, and H. Taube, J. Am. Chem. Soc. 90, 1187 (1968).