Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer

Journal of Physical Chemistry A

Volumn 102, Issue 19, 1998, Pages 3420-3428

  González Lafont, Angels ^a   Villà, Jordi ^a   Lluch, José M ^a   Bertrán, Juan ^a   Steckler, Rozeanne ^b   Truhlar, Donald G ^c  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038602132     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9807672     Document Type: Article

References (65)

1. (a) Wigner, E. Trans. Faraday Soc. 1938, 34, 29.
2. (b) Horiuti, J. Bull. Chem. Soc. Jpn. 1938, 13, 210.
3. Keck, J. C. Adv. Chem. Phys. 1967, 13, 85.
4. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 1593.
5. Garrett, B. C.; Truhlar, D. G. Acc. Chem. Res. 1980, 13, 440.
6. Garrett, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1079.
7. Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J. Phys. Chem. 1980, 84, 1730.
8. (a) Chatfield, D. C.; Friedman, R. S.; Truhlar, D. G.; Garett, B. C.; Schwenke, D. W. J. Am. Chem. Soc. 1991, 113, 486.
9. (b) Chatfield, D. C.; Friedman, R. S.; Schwenke, D. W.; Truhlar, D. G. J. Phys. Chem. 1992, 96, 2414.
10. (c) Chatfield, D. C.; Friedman, R. S.; Mielke, S. L.; Schwenke, D. W.; Lynch, G. C.; Allison, T. C.; Truhlar, D. G. In Dynamics of Molecules and Chemical Reactions; Wyatt, R. E., Zhang, J. Z. H., Eds.; Marcel Dekker: New York, 1996; pp 323-386.
11. Melissas, V. S.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1992, 96, 5758.
12. Villà, J.; Truhlar, D. G. Theor. Chem. Acc. 1997, 97, 317.
13. (a) Garrett, B. C.; Truhlar, D. G.; Grev, R. S. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum: New York, 1981; p 587.
14. (b) Garrett, B. C.; Truhlar, D. G. Annu. Rev. Phys. Chem. 1984, 35, 159.
15. (c) Truhlar, D. G.; Garrett, B. C. J. Chim. Phys. 1987, 84, 365.
16. (d) Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
17. Tucker, S. C.; Truhlar, D. G. J. Am. Chem. Soc. 1990, 112, 3347.
18. Zhao, X. G.; Tucker, S. C.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 826.
19. González-Lafont, A.; Truong, T. N.; Truhlar, D. G. J. Phys. Chem. 1991, 95, 4618.
20. Truhlar, D. G.; Lu, D.-h.; Tucker, S. C.; Zhao, X. G.; González-Lafont, A.; Truong, T. N.; Maurice, D.; Liu, Y.-P.; Lynch, G. C. ACS Symp. Ser. 1992, 502, 16.
21. Zhao, X. G.; Lu, D.-h.; Liu, Y.-P.; Lynch, G. C.; Truhlar, D. G. J. Chem. Phys. 1992, 97, 6369.
22. Viggiano, A. A.; Paschkewitz, J.; Morris, R. A.; Paulson, J. F.; González-Lafont, A.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 9404.
23. (a) Hu, W.-P.; Truhlar D. G. J. Am. Chem. Soc. 1994, 116, 7797.
24. (b) Hu, W.-P.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 10726.
25. Hu, W.-P.; Truhlar, D. G. J. Am. Chem. Soc. 1996, 118, 860.
26. (a) Gao, J. J. Am. Chem. Soc. 1991, 113, 7796.
27. (b) Solà, M.; Lledós, A.; Duran, M.; Bertrán, J.; Abboud, J. L. M. J. Am. Chem. Soc. 1991, 113, 2873.
28. (c) Gao, J.; Xinfu, X. J. Am. Chem. Soc. 1993, 115, 9667.
29. (d) Gao, J.; Xinfu, X. ACS Symp. Ser. 1994, 568, 212.
30. (e) Dillet, V.; Rinaldi, D.; Bertrán, J.; Rivail, J. L. J. Chem. Phys. 1996, 104, 9437.
31. Doubleday, C., Jr.; McIver, J. W., Jr.; Page, M. J. Phys., Chem. 1988, 92, 4367.
32. Baldridge, K. K.; Gordon, M. S.; Steckler, R.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 5107.
33. Truhlar, D. G. In The Reaction Path in Chemistry; Heidrich, D., Ed.; Kluwer: Dordrecht, 1995; p 229.
34. Truong, T. N.; Duncan, W. T.; Bell, R. L. ACS Symp. Ser. 1996, 629, 85.
35. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Macmillan: New York, 1982.
36. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
37. Truhlar, D. G. Kupperman, A. J. Am. Chem. Soc. 1971, 93, 1840.
38. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, 1985; Vol. 4, p 65.
39. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
40. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koveki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Elbert, S. T. J. Comput. Chem. 1993, 14, 1347.
41. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
42. Lu, D.-h.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 17, 235.
43. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-h.; Truhlar, D .G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 2408.
44. Steckler, R.; Chuang, Y.-Y.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Fast, P.; Clayton, S.; Melissas, V. S.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE-veruon 7.0, University of Minnesota, Minneapolis, 1996.
45. Truhlar, D. G.; Isaacson, A. D. J. Chem. Phys. 1982, 77, 3516.
46. (a) Villà, J.; González-Lafont, A.; Lluch, J. M.; Bertrán, J. Mol. Phys. 1996, 89, 633.
47. (b) Program CORREL can be downloaded from http: //klingon.uab.es/soft/theorchemsoft.html#correl.
48. Truhlar, D. G.; Isaacson, A. D. J. Chem. Phys. 1991, 94, 357.
49. The ACESRATE program is described in Steckler, R.; Thurman, G. M.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 3926. The ACESRATE code is based on the POLYRATE dynamics code, in particular, Steckler, R.; Chuang, Y.-Y.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Fast, P.; Clayton, S.; Melissas, V. S.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE-version 7.1, University of Minnesota, Minneapolis, February 1997, and on the ACES Delectronic structure code, which is described in Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. T. Int. J. Quantum Chem. Symp. 1992, 26, 879.
50. The ACESRATE program is described in Steckler, R.; Thurman, G. M.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 3926. The ACESRATE code is based on the POLYRATE dynamics code, in particular, Steckler, R.; Chuang, Y.-Y.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Fast, P.; Clayton, S.; Melissas, V. S.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE-version 7.1, University of Minnesota, Minneapolis, February 1997, and on the ACES Delectronic structure code, which is described in Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. T. Int. J. Quantum Chem. Symp. 1992, 26, 879.
51. The ACESRATE program is described in Steckler, R.; Thurman, G. M.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 3926. The ACESRATE code is based on the POLYRATE dynamics code, in particular, Steckler, R.; Chuang, Y.-Y.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Fast, P.; Clayton, S.; Melissas, V. S.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE-version 7.1, University of Minnesota, Minneapolis, February 1997, and on the ACES Delectronic structure code, which is described in Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. T. Int. J. Quantum Chem. Symp. 1992, 26, 879.
52. (a) Frei, H.; Pimentel, G. C. J. Phys. Chem. 1981, 85, 3355.
53. (b) Carpenter, B. K. J. Am. Chem. Soc. 1983, 105, 1700.
54. (c) Dewar, M. J. S.; Merz, K. M., Jr. J. Phys. Chem. 1985, 89, 4739.
55. (d) Dewar, M. J. S.; Merz, K. M. THEOCHEM 1985, 23, 5.
56. (e) Dewar, M. J. S.; Merz, K. M., Jr. J. Am Chem Soc. 1986, 108, 5634.
57. (f) Sponsler, M. B.; Jam, R.; Coms, F. D.; Dougherty, D. A. J. Am. Chem. Soc. 1989, 111, 2240.
58. (g) Zerbetto, F.; Zgierski, M. Z.; Siebrand, W. J. Am. Chem. Soc. 1989, 111, 2799.
59. (h) Zerbetto, F.; Zgierski, M. Z. Chem. Phys. 1989, 130, 4.
60. (i) Arnold, B. R.; Radziszewski, J. G.; Campion, A.; Perry, S. S.; Michl, J. J. Am. Chem. Soc. 1991, 113, 692.
61. (j) Orlandi, G.; Zerbetto, F. Chem. Phys. Lett. 1991, 184, 191.
62. (k) Maier, G.; Wolf, R.; Kalinowski, H. O. Angew. Chem., Int. Ed. Engl. 1992, 31, 738.
63. (l) Carsky, P.; Michl, J. Theor. Chim. Acta 1992, 84, 125.
64. (m) Bosch, E.; Moreno, M.; Lluch, J. M. J. Am. Chem. Soc. 1992, 114, 2072.
65. Fast, P. L.; Truhlar, D. G. Unpublished.