Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths

Journal of Chemical Physics

Volumn 104, Issue 23, 1996, Pages 9437-9444

  Dillet, Valérie ^a,c   Rinaldi, Daniel ^b   Bertrán, Juan ^a   Rivail, Jean Louis ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITÉ DE LORRAINE   (France)

^c UNIV GRENOBLE ALPES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000304822     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471688     Document Type: Article

References (42)

1. R. Bonaccorsi, R. Cammi, and J. Tomasi, J. Comp. Chem. 12, 301 (1991);
2. R. Cammi and J. Tomasi, J. Chem. Phys. 100, 7495 (1994);
3. R. Cammi and J. Tomasi, J. Chem. Phys. 101, 3888 (1994).
4. T. N. Truong and E. V. Stefanovich, J. Chem. Phys. 103, 3709 (1995).
5. D. Rinaldi, J. L. Rivail, and N. Rguini, J. Comp. Chem. 13, 675 (1992).
6. X. Assfeld and D. Rinaldi, in AIP Conference Proceedings, First European Conference on Computational Chemistry, edited by F. Bernardi and J. L. Rivail (AIP, Woodbury,_ NY, 1995), p. 59.
7. V. Dillet, D. Rinaldi, J. G. Ángyán, and J. L. Rivail, Chem. Phys. Lett. 202, 18 (1993).
8. V. Dillet, D. Rinaldi, and J. L. Rivail, J. Phys. Chem. 98, 5034 (1994).
9. N. Menshutkin, Z. Phys. Chem. 5, 589 (1890);
10. Z. Phys. Chem. 6, 41 (1890).
11. M. Solà, A. Lledós, M. Duran, J. Bertrán, and J. L. M. Abbound, J. Am. Chem. Soc. 113, 2873 (1991).
12. J-L. M. Abboud, R. Notario, J. Bertrán, and M. Solà, Prog. Phys. Org. Chem. 19, 1 (1993).
13. A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions (Wiley, New York, 1991);
14. J. Aqvist and A. Warshel, Chem. Rev. 93, 2523 (1993).
15. C. G. Gray, Can. J. Phys. 54, 505 (1976).
16. D. Rinaldi and J. L. Rivail, Theor. Chim. Acta 32, 57 (1973);
17. J. L. Rivail and D. Rinaldi, Chem. Phys. 18, 233 (1976);
18. D. Rinaldi, M. F. Ruiz-López, and J. L. Rivail, J. Chem. Phys. 78, 834 (1983).
19. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934);
20. See also, A. Szabo and N. S. Ostlund, in Modern Quantum Chemistry (MacMillan, New York, 1982), p. 320.
21. J. L. Rivail, C. R. Acad. Sci. Paris 311, 307 (1990);
22. C. Chipot, D. Rinaldi, and J. L. Rivail, Chem. Phys. Lett. 191, 287 (1992).
23. J. G. Ángyán, Chem. Phys. Lett. 241, 51 (1995).
24. J. L. Pascual-Ahuir and E. Silla, J. Comp. Chem. 11, 1047 (1990);
25. E. Silla, I. Tuñón, and J. L. Pascual-Ahuir, J. Comp. Chem. 12, 1077 (1991);
26. J. L. Pascual-Ahuir, E. Silla, and I. Tuñón, GEPOL 554, Quanton Chemistry Program Exchange (Indiana University, Bloomington, IN, 1992).
27. D. Rinaldi and R. R. Pappalardo, SCRFPAC 622, Quantom Chemistry Program Exchange (Indiana University, Bloomington, IN, 1992).
28. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, in GAUSSIAN 92/DFT, edited by Gaussian Inc. (Carnegie-Melon Quantum Chemistry Publishing Unit, Pittsburgh PA, 1992).
29. M. Dupuis, A. Farazdel, S. P. Karna, and S. A. Maluendes, in MOTECC-90: Modern Techniques in Computational Chemistry, edited by E. Clementi (ESCOM Science B. V., Leiden, 1990), Chap. 6.
30. H. B. Schlegel, J. Comp. Chem. 3, 214 (1982).
31. G. S. Hammond, J. Am. Chem. Soc. 77, 334 (1955).
32. C. K. Ingold, Structure and mechanism in Organic Chemistry (Cornell U. P., Ithaca, NY, 1969), pp. 457 and 690;
33. C. Reichardt, Solvents and Solvent Effects in Organic Chemistry (VCH, Weinheim, 1988), Chap. 5.
34. J. W. Storer, D. J. Giesen, G. D. Hawkins, G. C. Lynch, C. J. Cramer, D. G. Truhlar, and D. A. Liotard, in Structure and Reactivity in Aqueous Solution, ACS Symposium Series 568, edited by C. J. Cramer and D. G. Truhlar (American Chemical Society, Washington, DC, 1994), p. 24.
35. J. Gao, J. Am. Chem. Soc. 113, 7796 (1991);
36. J. Gao and X. Xia, J. Am. Chem. Soc. 115, 9667 (1993);
37. J. Gao and X. Xia, in Structure and Reactivity in Aqueous Solution, ACS Symposium Series 568, edited by C. J. Cramer and D. G. Truhlar (American Chemical Society, Washington, DC, 1994), p. 212.
38. See for instance, W. L. Jorgensen, Adv. Chem. Phys. 70 II, 469 (1988).
39. See for instance, J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
40. I. Tuñón, J. Bertrán, M. F. Ruiz-López, and D. Rinaldi, J. Comp. Chem. 17, 148 (1995).
41. A. Warshel and Z. T. Chu, in Structure and Reactivity in Aqueous Solution, ACS Symposium Series 568, edited by C. J. Cramer and D. G. Truhlar (American Chemical Society; Washington, 1994), p. 71.
42. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).