One transition state leading to two product states: Ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride

Chemical Physics Letters

Volumn 300, Issue 5-6, 1999, Pages 583-587

  Yamataka, Hiroshi ^a   Aida, Misako ^b   Dupuis, Michel ^c  

^a OSAKA UNIVERSITY   (Japan)

^b NATIONAL CANCER CENTER   (Japan)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000248299     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01440-7     Document Type: Article

References (30)

1. Pross A. Acc. Chem. Res. 18:1985;212.
2. J.-M. Savéant, in: D. Bethel (Ed.), Advances in Physical Organic Chemistry, Vol. 26, Academic Press, New York, 1990.
3. Shaik S.S. Acta Chem. Scand. 44:1990;205.
4. Eberson L., Shaik S.S. J. Am. Chem. Soc. 112:1990;4484.
5. Cho J.K., Shaik S. J. Am. Chem. Soc. 113:1991;9890.
6. Kimura N., Takamuku S. Bull. Chem. Soc. Jpn. 64:1991;2433.
7. Kimura N., Takamuku S. J. Am. Chem. Soc. 116:1994;4087.
8. Lexa D., Savéant J.-M., Su K.-B., Wang D.-L. J. Am. Chem. Soc. 110:1988;7617.
9. Daasberg K., Hansen J.N., Lund H. Acta Chem. Scand. 44:1990;711.
10. Daasberg K., Christensen T.B. Acta Chem. Scand. 49:1995;128.
11. Bank S., Juckett D.A. J. Am. Chem. Soc. 97:1975;567.
12. Daasberg K., Petersen S.U., Lund H. Acta Chem. Scand. 45:1991;424.
13. Eberson L. Acta Chem. Scand. Ser. B. 38:1984;439.
14. Daasberg K., Petersen S.U., Lund H. Acta Chem. Scand. 43:1989;876.
15. Lund T., Lund H. Acta Chem. Scand. Ser. B. 42:1988;269.
16. Lund T., Lund H. Acta Chem. Scand. Ser. B. 40:1988;470.
17. Bordwell F.G., Harrelson J.A. Jr. J. Org. Chem. 54:1989;4893.
18. Bordwell F.G., Harrelson J.A. Jr. J. Am. Chem. Soc. 111:1989;1052.
19. Sastry G.N., Shaik S. J. Am. Chem. Soc. 117:1995;3290.
20. Bertran J., Gallardo I., Morene G., Savéant J.-M. J. Am. Chem. Soc. 118:1996;5737.
21. Shaik S., Danovich D., Sastry G.N., Ayala P.Y., Schlegel H.B. J. Am. Chem. Soc. 119:1997;9237.
22. Sastry G.N., Shaik S. J. Am. Chem. Soc. 120:1998;2131.
23. Sastry G.N., Shaik S. J. Phys. Chem. 100:1996;12241.
24. M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, 1987.
25. Aida M., Yamataka H., Dupuis M. Chem. Phys. Lett. 292:1998;474.
26. M. Dupuis, A. Marquez, E.R. Davidson, HONDO 96, available from the Quantum Chemistry Program Exchange, Indiana University.
27. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., Haak J.R. J. Chem. Phys. 81:1984;3684.
28. The MO calculations were carried out by using the GAUSSIAN 94 suite of programs. 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. Zakrzewski, 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. Andress, 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, J.A. Pople, GAUSSIAN 94, Revision C.2, Gaussian, Pittsburgh, PA, 1995.
29. Carpenter B.K. Acc. Chem. Res. 25:1992;520.
30. Reys M.B., Carpenters B.K. J. Am. Chem. Soc. 120:1998;1641. and references cited therein.