Theoretical modeling of the symmetric (C2v) electrophilic attachment of chlorine to ethylene in aqueous solution

International Journal of Quantum Chemistry

Volumn 74, Issue 1, 1999, Pages 59-67

  Amovilli, Claudio ^a   Floris, Franca Maria ^a   Mennucci, Benedetta ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

Chemical reactivity; Ethylene chlorination; Solvent effect; VB analysis

Indexed keywords

EID: 84962448926     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)74:1<59::AID-QUA7>3.0.CO;2-6     Document Type: Article

References (24)

1. Jaszunski, M.; Kochanski, E. J Am Chem Soc 1977, 99, 4624.
2. Toyonaga, B.; Peterson, M. R.; Schmid, G. H.; Csizmadia, I. G. J Mol Struct (Theochem) 1983, 11, 363.
3. Ruiz, E.; Salahub, D. R.; Vela, A. J Am Chem Soc 1995, 117, 1141.
4. Bloemink, H. J.; Hinds, K.; Legon, A. C.; Thorn, J. C. J Chem Soc Chem Commun 1994, 1321.
5. Smirnov, V. V.; Tikhomirov, V. A.; Chudinov, G. E. J Struct Chem 1993, 34, 501.
6. Freeman, F. Chem Rev 1975, 75, 439.
7. Yamabe, S.; Minato, T.; Inagaki, S. J Chem Soc Chem Commun 1988, 532.
8. Dubois, J. E.; Garnier, F. Chem Comm 1968, 241.
9. Assfeld, X.; Garapon, J.; Rinaldi, D.; Ruiz-Lopez, M. F.; Rivail, J. L. J Mol Struct (Theochem) 1996, 371, 107.
10. Rivail, J. L.; Rinaldi, D.; Ruiz-Lopez, M. F. In Theoretical and Computational Models for Organic Chemistry, NATO-ASI Series C, Vol. 339, Formosinho, S. J.; Csizmadia, I. G.; Arnaud, L., Eds.; Kluwer: Dordrecht 1991.
11. McDouall, J. J. W.; Robb, M. A. Chem Phys Lett 1987, 142, 131.
12. Bernardi, F.; Olivucci, M.; McDouall, J. J. W.; Robb, M. A. J Chem Phys 1988, 89, 6365.
13. Amovilli, C.; Blazej, M.; March, N. H. J Mol Struct (Theochem) 1995, 342, 87.
14. Thorsteisson, T.; Cooper, D. L.; Gerratt, J.; Karadakov, P. B.; Raimondi, M. Theor Chim Acta 1996, 93, 343.
15. Cooper, D. L.; Thorsteinsson, T.; Garratt, J. Int J Quant Chem 1997, 65, 439.
16. Amovilli, C.; Mennucci, B.; Floris, F. M. J Phys Chem B 1998, 102, 3024.
17. Miertus, S.; Scrocco, E.; Tomasi, J. J Chem Phys 1981, 55, 117.
18. Cammi, R.; Tomasi, J. J Comp Chem 1995, 16, 1449.
19. Amovilli, C.; Mennucci, B. J Phys Chem B 1997, 101, 1051.
20. Pierotti, R. A. Chem Rev 1976, 76, 717.
21. Langlet, J.; Claverie, P.; Caillet, J.; Pullman, A. J Phys Chem 1988, 92, 1617.
22. McWeeny, R. Int J Quant Chem 1988, 34, 25.
23. Woodward, R. B.; Hoffman, R. The Conservation of Orbital Symmetry; Verlag Chemie: Weinheim, Germany, 1970.
24. Wilhelm. E.; Battino, R.; Wilcock, R. Chem Rev 1977, 77, 219.