Quantum chemical investigations on the dynamics of hydrogen halide elimination from vinyl-halides: Influence of the molecular environment

Chemical Physics Letters

Volumn 388, Issue 1-3, 2004, Pages 84-88

  Kunsági Máté, Sándor ^a   Végh, Eszter ^a   Nagy, Géza ^a   Kollár, László ^a  

^a UNIVERSITY OF PÉCS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE DERIVATIVE; HALIDE; HYDROGEN HALIDE; UNCLASSIFIED DRUG; VINYL DERIVATIVE; VINYL FLUORIDE; VINYL IODIDE;

ARTICLE; DISSOCIATION; ENERGY; FRICTION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; QUANTUM CHEMISTRY; VIBRATION;

EID: 17144467699     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.02.075     Document Type: Article

References (35)

1. Gonzalez-Vázquez J., Fernandez-Ramos A., Martínez- Núsimnez E., Vázquez S.A. J. Phys. Chem. A. 107:2003;1389.
2. Gonzalez-Vázquez J., Martínez-Núñez E., Fernandez-Ramos A., Vázquez S.A. J. Phys. Chem. A. 107:2003;1398.
3. Cole G.C., Legon A.C. Chem. Phys. Lett. 369:2003;31.
4. Wu C.Y., Chung C.Y., Lee Y.C., Lee Y.P. J. Chem. Phys. 117:2002;9785.
5. Sato K., Tsunashima S., Takayanagi T., Fijisawa G., Yokoyama A. Chem. Phys. Lett. 242:1995;401.
6. Hartland G.V., Qin D., Dai H.L. J. Chem. Phys. 107:1997;2890.
7. Fahr A., Hassanzadeh P., Atkinson D.B. Chem. Phys. 236:1998;43.
8. Ahmed M., Peterka D.S., Suits A.G. J. Chem. Phys. 110:1999;4248.
9. Letendre L.T., Liu D.K., Pibel C.D., Halpern J.B., Dai H.L. J. Chem. Phys. 112:2000;9209.
10. Lin S.R., Lin S.C., Lee Y.C., Chou Y.C., Chen I.C., Lee Y.P. J. Chem. Phys. 114:2001;7396.
11. Liu B. J. Chem. Phys. 80:1984;581.
12. Krishnan R., Frisch M.J., Pople J.A., Von P., Schleyer R. Chem. Phys. Lett. 79:1981;408.
13. Osamura Y., Schaefer H.F., Gray S.K., Miller W.H. J. Am. Chem. Soc. 103:1981;1904.
14. Halvick P., Liotard D., Rayez J.C. Chem. Phys. 177:1993;69.
15. Smith B.J., Smernik R., Radom L. Chem. Phys. Lett. 188:1992;589.
16. Fletcher T.R., Leone S.R. J. Chem. Phys. 88:1988;4720.
17. Lin S.R., Lee Y.P. J. Chem. Phys. 111:1999;9233.
18. Liu D., Letendre L.T., Dai H. J. Chem. Phys. 115:2001;1734.
19. Martínez-Núñez E., Vázquez S.A. Chem. Phys. Lett. 332:2000;583.
20. Martínez-Núñez E., Vázquez S.A. Quim. Nova. 25(4):2002;579.
21. Hwan Yoon S., Chul Choe J., Soo Kim M. Int. J. Mass. Spectrosc. 227:2003;21.
22. Martínez-Núñez E., Fernandez-Ramos A., Vázquez S.A., Aoiz F.J., Banares L. J. Phys. Chem. A. 107:2003;7611.
23. Rahaman A., Raff L.M. J. Phys. Chem. A. 105:2001;2156.
24. Laws P.A., Hayley B.D., Anthony L.M., Roscoe J.M. J. Phys. Chem. A. 105:2001;1830.
25. Kunsági-Máté S., Végh E., Nagy G., Kollár L. J. Phys. Chem. A. 106:2002;6319.
26. Dewar M.J.S., Zoebish E.G., Healy E.F., Stewart J.P.P. J. Am. Chem. Soc. 107:1985;3902.
27. HYPERCHEM Professional 7., Hypercube, 2002
28. Dewar J.S., Dieter K.M. J. Am. Chem. Soc. 108:1986;8075.
29. Peng C., Schlegel H.B. Isr. J. Chem. 33:1993;449.
30. Van Gunsteren W.F., Berendsen H.J.C., Rullmann J.A.C. Mol. Phys. 44:1981;69.
31. Ramachandran G., Schlick T. Phys. Rev. E. 51:1995;6188.
32. Náray-Szabó G. Comput. Chem. 24:2000;287.
33. Lide D.R. Handbook of Chemistry and Physics. 1995-1996;CRC Press, Boca Raton.
34. Wright K.R., Zhao X. Chem. Phys. Lett. 246:1995;387.
35. Lin S.R., Lin S.C., Lee Y.C., Chou Y.C., Chen I.C., Lee Y.P. J. Chem. Phys. 114:2001;160.