A high-level theoretical study on the gas-phase identity methyl transfer reactions

Journal of Physical Chemistry A

Volumn 106, Issue 6, 2002, Pages 1081-1087

  Lee, Ikchoon ^a   Kim, Chang Kon ^a   Sohn, Chang Kook ^b   Li, Hong Guang ^a   Lee, Hai Whang ^a  

^a Inha University   (South Korea)

^b Chonnam National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

GAS-PHASE IDENTITY METHYL TRANSFER REACTIONS; NUCLEOPHILICITY;

ACTIVATION ENERGY; CHARGE TRANSFER; CHEMICAL BONDS; CORRELATION METHODS; ELECTRONS; ELECTROSTATICS; ENTROPY; FLUORINE; METHANE; OPTIMIZATION; POTENTIAL ENERGY;

FREE RADICAL REACTIONS;

EID: 0037075408     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013690h     Document Type: Article

References (60)

1. N2 Mechanism; Wiley: New York, 1992.
2. (b) Keil, F.; Ahlrichs, R. J. Am. Chem. Soc. 1976, 98, 4787.
3. (c) Sini, G.; Shaik, S.S.; Lefour, J.-M.; Ohanessian, G.; Hiberty, P.C. J. Phys. Chem. 1989, 93, 5661.
4. (d) Vetter, R.; Zülicke, L. J. Am. Chem. Soc. 1990, 112, 5136.
5. (e) Shi, Z.; Boyd, R.J. J. Am. Chem. Soc. 1990, 112, 6789.
6. (f) Deng, L.; Branchadell, V.; Ziegler, T. J. Am. Chem. Soc. 1994, 116, 10645.
7. (g) Lee, I.; Kim, C.K.; Chung, D.S.; Lee, B.-S. J. Org. Chem. 1994, 59, 4490.
8. (h) Glukhovtsev, M.N.; Pross, A.; Radom, L. J. Am. Chem. Soc. 1995, 117, 2024.
9. (i) Uggerud, E. J. Chem. Soc., Perkin Trans. 2 1999, 1459.
10. (j) Botschwina, P. Theor. Chem. Acc. 1998, 99, 426.
11. (k) Tucker, S.; Truhlar, D.G. J. Phys. Chem. 1989, 93, 8138.
12. (k) Parthiban, S.; de Oliveira, G.; Martin, J.M.L. J. Phys. Chem. A 2001, 105, 895.
13. (l) Wladkowski, B.D.; Allen, W.O.; Brauman, J.I. J. Phys. Chem. 1994, 98, 13532.
14. (a) Vande Linde, S.R.; Hase, W.L. J. Chem. Phys. 1990, 93, 7962.
15. (b) Cho, Y.J.; Vande Linde, S.R.; Zhu, L.; Hase, W.L. J. Chem. Phys. 1992, 96, 8275.
16. (c) Hase, W.L.; Cho, Y.J. J. Chem. Phys. 1993, 98, 8626.
17. (d) Li, G.; Hase, W.L. J. Am. Chem. Soc. 1999, 121, 7124.
18. (e) Vande Linde, S.R.; Hase, W.L. J. Phys. Chem. 1990, 94, 2778.
19. (f) Tucker, S.C.; Truhlar, D.G. J. Am. Chem. Soc. 1990, 112, 3338.
20. (g) Clay, D.C.; Palma, J. J. Chem. Phys. 1997, 106, 575.
21. (h) Hernandez, M.I.; Campos-Martinez, J.; Villarreal, P.; Schmatz, S.; Clary, D.C. Phys. Chem. Chem. Phys. 1999, 1, 1197.
22. (a) Pellerite, M.J.; Brauman, J.I. J. Am. Chem. Soc. 1983, 105, 2672.
23. (b) Barlow, S.E.; Van Doren, J.M.; Bierbaum, V.M. J. Am. Chem. Soc. 1988, 110, 7240.
24. (c) Van Doren, J.M.; DePuy, C.H.; Bierbanm, V.M. J. Phys. Chem. 1989, 93, 1130.
25. (d) DePuy, C.H.; Gronert, S.; Mullin, A.; Bierbaum, V.M. J. Am. Chem. Soc. 1990, 112, 8650.
26. (e) Wilbur, J.L.; Wladkowski, B.D.; Brauman, J.I. J. Am. Chem. Soc. 1993, 115, 10823.
27. (f) Wladkowski, B.D.; Brauman, J.I. J. Phys. Chem. 1993, 97, 13158.
28. (g) Li, C.; Ross, P.; Szulejko, J.E.; McMahon, T.B. J. Am. Chem. Soc. 1996, 118, 9360.
29. (h) De Turi, V.F.; Hintz, P.A.; Ervin, K.M. J. Phys. Chem. A 1997; 101, 5969.
30. (i) Craig, S.L.; Brauman, J.I. J. Am. Chem. Soc. 1999, 121, 6690.
31. (j) Tonner, D.S.; McMahon, T.B. J. Am. Chem. Soc. 2000, 122, 8783.
32. (k) pellerite, M.J.; Brauman, J.I. J. Am. Chem. Soc. 1980, 102, 5993.
33. Foresman, J.B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.; Pittsburgh, PA, 1996; p 152.
34. (a) Petersson, G.A.; Malick, D.K.; Wilson, W.G.; Ochterski, J.W.; Montgomery, J.A., Jr.; Frisch, M.J. J. Chem. Phys. 1998, 109, 10570.
35. (b) Pople, J.A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
36. (c) Curtiss, L.A.; Raghavachari, K.; Pople, J.A. J. Chem. Phys. 1995, 103, 4192.
37. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, Revision A.6; Gaussian, Inc.; Pittsburgh, PA, 1998.
38. Scott, A.P.; Radom, L. J. Phys. Chem, 1996, 100, 16502.
39. (a) Reed, A.E.; Curtiss, L.A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
40. (b) Glendening, E.D.; Weinhold, F. J. Comput. Chem. 1998, 19, 593.
41. (c) Glendening, E.D.; Badenhoop, J.K.; Weinhold, F. J. Comput. Chem. 1998, 19, 628.
42. (a) Houk, K.N.; Gustafson, S.M.; Black, K. J. Am. Chem. Soc. 1992, 114, 8565.
43. (b) Lee, I.; Kim, C.K.; Lee, B.-S. J. Comput. Chem. 1995, 16, 1045.
44. (c) Lee, J.K.; Kim, C.K.; Lee, I. J. Phys. Chem. A 1997, 101, 2893.
45. Larson, J.W.; McMahon, T.B. J. Am. Chem. Soc. 1985, 107, 766.
46. Wladkowski, B.D.; Lira, K.F.; Allen, W.D.; Brauman, J.I. J. Am. Chem. Soc. 1992, 114, 9136.
47. Gronert, S. J. Am. Chem. Soc. 1993, 115, 10258.
48. Graul, S.T.; Bowers, M.T. J. Am. Chem. Soc. 1994, 116, 3875.
49. (a) Davidson, E.R.; Chakravorty, S. J. Chem. Phys. Lett. 1994, 217, 48.
50. (b) Bernasconi, C.F.; Wenzel, P.J. J. Am. Chem. Soc. 1996, 118, 10494.
51. (c) Saunders, W.H., Jr. J. Am. Chem. Soc. 1994, 116, 5400.
52. (d) Schwenke, D.W.; Truhlar, D.G. J. Chem. Phys. 1985, 82, 2418.
53. Lendvay, G.; Mayer, I. Chem. Phys. Lett. 1998, 297, 365.
54. (a) Jensen, F. Introduction to Computational Chemistry; Wiley: Chichester, 1999; Chapter 4.
55. (b) Szabo, A.; Ostlund, N.S. Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory; McGrawHill: New York, 1989; p 265.
56. Epiotis, N.D.; Cherry, W.R.; Shaik, S.; Yates, R.; Bernardi, F. Structural Theory of Organic Chemistry; Springer-Veflag: Berlin, 1977; Part IV.
57. N2 Mechanism; Wiley: New York, 1992; p 167.
58. N2 Mechanism; Wiley: New York, 1992; p 189.
59. N2 Mechanism; Wiley: New York, 1992; p 142.
60. Dougherty, R.C.; Dalton, J.; Roberts, J.D. Org. Mass. Spectrum. 1977, 8, 77.