Ab initio molecular orbital study of the C2H4 + Cl2 → C2H4Cl2 reaction

Journal of Molecular Structure: THEOCHEM

Volumn 503, Issue 3, 2000, Pages 231-240

  Kurosaki, Yuzuru ^a  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

Ab initio molecular orbital calculation; Alkene halogenation; Gas phase reaction; Intrinsic reaction coordinate; RHF UHF instability

Indexed keywords

ALKENE;

ARTICLE; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; GEOMETRY; HALOGENATION; MATHEMATICAL ANALYSIS; REACTION ANALYSIS; REGULATORY MECHANISM; THEORY;

EID: 0034733015     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00317-6     Document Type: Article

References (42)

1. Bartlett P.D., Tarbell D.S. J. Am. Chem. Soc. 58:1936;466.
2. Roberts I., Kimball G.E. J. Am. Chem. Soc. 59:1937;947.
3. Conn J.B., Kistiakowsky G.B., Smith E.A. J. Am. Chem. Soc. 60:1938;2764.
4. Dubois J.E., Garnier F. Spectrochim. Acta Part A. 23:1967;2279.
5. Olah G.A., Bollinger J.M. J. Am. Chem. Soc. 90:1968;947.
6. Ruasse M.F., Dubois J.E. J. Am. Chem. Soc. 97:1975;1977.
7. Brown R.S., Slebocka-Tilk H., Bennet A., Bellucci G., Bianchini R., Ambrosetti R. J. Am. Chem. Soc. 112:1990;6310.
8. Ruasse M.F. Acc. Chem. Res. 23:1990;87.
9. Jaszuński M., Kochanski E. J. Am. Chem. Soc. 99:1977;4624.
10. Yamabe S., Minato T., Inagaki S. J. Chem. Soc. Chem. Commun. 1988;532.
11. Iwaoka T., Kaneko C., Shigihara A., Ichikawa H. J. Phys. Org. Chem. 6:1993;195.
12. Cossi M., Persico M., Tomasi J. J. Am. Chem. Soc. 116:1994;5373.
13. Assfeld X., Garapon J., Rinaldi D., Ruiz-Lopez M.-F, Rivail J.L. J. Mol. Struct. (Theochem). 371:1996;107.
14. Strnad M., Martins-Costa M.T.C., Millot C., Tuñón I., Ruiz-López M.F., Rivail J.L. J. Chem. Phys. 106:1997;3643.
15. Koerner T., Brown R.S., Gainsforth J.L., Klobukowski M. J. Am. Chem. Soc. 120:1998;5628.
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. 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. 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, J.A. Pople, GAUSSIAN 94, Revision D.3 (Gaussian, Inc., Pittsburgh, PA, 1995).
17. Head-Gordon M., Pople J.A., Frisch M.J. Chem. Phys. Lett. 153:1988;503.
18. Frisch M.J., Head-Gordon M., Pople J.A. Chem. Phys. Lett. 166:1990;275.
19. Frisch M.J., Head-Gordon M., Pople J.A. Chem. Phys. Lett. 166:1990;281.
20. Krishnan R., Pople J.A. Int. J. Quantum Chem. 14:1978;91.
21. Krishnan R., Frisch M.J., Pople J.A. J. Chem. Phys. 72:1980;4244.
22. Boys S.F., Bernardi F. Mol. Phys. 19:1970;553.
23. Fukui K. J. Phys. Chem. 74:1970;4161.
24. Gonzalez C., Schlegel H.B. J. Chem. Phys. 90:1989;2154.
25. Gonzalez C., Schlegel H.B. J. Phys. Chem. 94:1990;5523.
26. Hegarty D., Robb M.A. Mol. Phys. 38:1979;1795.
27. Matsuzawa H., Iwata S. Chem. Phys. 163:1992;297.
28. Ruiz E., Salahub D.R., Vela A. J. Am. Chem. Soc. 117:1995;1141.
29. Ruiz E., Salahub D., Vela A. J. Phys. Chem. 100:1996;12265.
30. Kang H.C. Chem. Phys. Lett. 254:1996;135.
31. Bloemink H.I., Hinds K., Legon A.C., Thorn J.C. Chem. Phys. Lett. 223:1994;162.
32. Bowmaker G.A., Boyd P.D.W. J. Chem. Soc. Faraday Trans. 83:1987;2211.
33. Wiberg K.B., Murcko M.A. J. Phys. Chem. 91:1987;3616.
34. Wong M.W., Frisch M.J., Wiberg K.B. J. Am. Chem. Soc. 113:1991;4776.
35. Dixon D.A., Matsuzawa N., Walker S.C. J. Phys. Chem. 96:1992;10 740.
36. Chung-Phillps A. J. Mol. Struct. (Theochem). 89:1992;417.
37. Cardy H., Larrieu C., Chaillet M., Ollivier J. Chem. Phys. 169:1993;305.
38. Kuramshina G.M., Weinhold F., Pentin Y.A. Russ. J. Phys. Chem. 68:1994;1828.
39. Jorgensen W.L., McDonald N.A., Selmi M., Rablen P.R. J. Am. Chem. Soc. 117:1995;11809.
40. Wiberg K.B., Keith T.A., Frisch M.J., Murcko M. J. Phys. Chem. 99:1995;9072.
41. Resende S.M., Pliego J.R. Jr., De Almeida W.B. J. Chem. Soc. Faraday Trans. 94:1998;2895.
42. Schlegel H.B. J. Chem. Phys. 84:1986;4530.