Catalytic and bulk solvent effects on proton transfer: Formamide as a case study

Journal of Computational Chemistry

Volumn 18, Issue 16, 1997, Pages 1993-2000

  Adamo, Carlo ^a,b   Cossi, Maurizio ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITY OF BASILICATA   (Italy)

Author keywords

Adiabatic connection methods; Formamide; Proton transfer; Solvent effects

Indexed keywords

EID: 0001339972     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199712)18:16<1993::AID-JCC4>3.0.CO;2-H     Document Type: Article

References (52)

1. G. W. Robinson, P. J. Thistlethwaite, and J. Lee, J. Phys. Chem., 90, 4224 (1986).
2. G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures, Springer, Berlin, 1991.
3. V. A. Benderskii, D. E. Makarov, and C. A. Wight, Adv. Chem. Phys., 88, 1 (1994).
4. V. Barone and C. Adamo, J. Phys. Chem., 99, 15062 (1995).
5. V. Barone, L. Orlandini, and C. Adamo, Chem. Phys. Lett., 231, 295 (1994).
6. V. Barone and C. Adamo, Chem. Phys. Lett., 241, 1 (1995).
7. V. Barone and C. Adamo, J. Chem. Phys., 105, 11007 (1996).
8. J. Tomasi and M. Persico, Chem. Rev., 94, 2027 (1994), and references therein.
9. X. C. Wang, J. Nichols, M. Feyereisen, M. Gutowski, J. Boatz, A. D. J. H. Haymet, and J. Simons, J. Phys. Chem., 95, 10419 (1991).
10. J. L. Rivail, D. Rinaldi, and M. F. Ruiz-López, Liquid State Quantum Chemistry in Computational Chemistry: Review of Current Trends, J. Lesczynski, Ed., World Scientific, Singapore, 1995.
11. C. J. Cramer, D. J. Truhlar, In Reviews in Computational Chemistry, Vol. 6., K. B. Lipkowitz and B. Boyd, Eds., VCH, New York, 1995.
12. I. Tuñon, M. F. Ruiz-López, D. Rinaldi, and J. Bertran, J. Comput. Chem., 17, 148 (1996).
13. T. N. Truong and E. V. Stefanonvich, J. Chem. Phys., 103, 3709 (1995) and 105, 2961 (1996).
14. T. N. Truong and E. V. Stefanonvich, J. Chem. Phys., 103, 3709 (1995) and 105, 2961 (1996).
15. J. Andzelm, C. Kölmel, and A. Klamt. J. Chem. Phys., 103, 9312 (1995).
16. C. M. Cortis, J. M. Langlois, M. D. Beachy, and R. A. Friesner, J. Chem. Phys., 105, 5472 (1996).
17. V. Dillet, D. Rinaldi, J. Bertran, and J. L. Rivail, J. Chem. Phys., 104, 9437 (1996).
18. R. Cammi and J. Tomasi, J. Chem. Phys., 100, 7495 (1994).
19. K. Baldridge and A. Klamt, J. Chem. Phys., 106, 6622 (1997).
20. V. Barone, M. Cossi, and J. Tomasi, manuscript submitted.
21. M. Cossi, V. Barone, R. Cammi, and J. Tomasi, Chim. Phys. Lett., 255, 327 (1996); N. Rega, M. Cossi, and V. Barone, J. Chem. Phys., 105, 11060 (1996).
22. M. Cossi, V. Barone, R. Cammi, and J. Tomasi, Chim. Phys. Lett., 255, 327 (1996); N. Rega, M. Cossi, and V. Barone, J. Chem. Phys., 105, 11060 (1996).
23. V. Barone, M. Cossi, and J. Tomasi, J. Chem. Phys., in press.
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham. V. G. Zakrewski, 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. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian-94 (Revision D.4). Gaussian Inc., Pittsburgh, PA, 1996.
25. V. Barone and M. Cossi, submitted for publication.
26. M. K. Wong, K. B. Wiberg, and M. J. Frisch, J. Am. Chem. Soc., 114, 1645 (1992).
27. F. Sim, A. St. Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc., 114, 4391 (1992).
28. J. C. Contador, M. L. Sanchez, M. A. Aguillar, and F. J. Olivares del Valle, J. Chem. Phys., 104, 5539 (1996).
29. J. S. Craw, J. M. Guest, M. D. Copper, N. A. Burton, and I. H. Hillier, J. Phys. Chem., 100, 6304 (1996).
30. S. Antonczak, M. F. Ruiz-López, and J. L. Rivail, J. Am. Chem. Soc., 116, 3912 (1994).
31. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 98, 1293 (1993).
32. C. W. Bauschlicher and H. Partridge, J. Chem. Phys., 103, 1788 (1995).
33. A. M. Mabel, K. Morokuma, and M. C. Liu, J. Chem. Phys., 103, 7415 (1995).
34. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, UK, 1989.
35. A. D. Becke, Phys. Rev. B, 38, 3098 (1988).
36. C Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
37. A. Becke, J. Chem. Phys., 98, 5648 (1993).
38. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 56, 2257 (1972).
39. N. Oliphant and R. J. Bartlett, J. Chem. Phys., 100, 6550 (1994).
40. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem. Quantum Chem. Symp., 10, 1 (1976).
41. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys., 87, 5968 (1987).
42. (a) R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980)
43. (b) T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. R. von Schleyer, J. Comput. Chem., 4, 294 (1983).
44. J. L. Pascual-Ahuir, E. Silla, and I. Tunon, J. Comput. Chem., 15, 1127 (1994).
45. M. Cossi, B. Menucci, and R. Cammi, J. Comput. Chem., 17, 57 (1996).
46. F. Floris, J. Tomasi, and J. L. Pascual-Ahuir, J. Comput. Chem., 12, 784 (1991).
47. R. Pierotti, Chem. Rev., 76, 717 (1976).
48. J. Pranata and G. D. Davis, J. Phys. Chem., 99, 14340 (1995).
49. R. D. Brown, P. D. Godfrey, and B. J. Kleibomer, J. Mol. Struct., 124, 34 (1987).
50. J. Floriàn and B. G. Johnson, J. Phys. Chem., 99, 3681 (1994).
51. V. Barone and C. Adamo, manuscript in preparation.
52. V. Barone and R. Arnaud, J. Chem. Phys., 106, 8727 (1997).