Influence of the molecular environment on the three-center versus four-center elimination of HBr from vinyl bromide: A theoretical approach

Journal of Physical Chemistry A

Volumn 106, Issue 26, 2002, Pages 6319-6324

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

^a UNIVERSITY OF PÉCS   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

LANGEVIN MOLECULAR DYNAMICS; TRANSITION STATE ENERGIES; VIBRATIONAL ENERGY; VINYL BROMIDE;

BINDING ENERGY; CHEMICAL BONDS; DISSOCIATION; ELECTRON TRANSITIONS; MOLECULAR VIBRATIONS; QUANTUM THEORY; REACTION KINETICS;

MOLECULAR DYNAMICS;

EID: 0037019480     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014512r     Document Type: Article

References (57)

1. Liu, B. J. Chem. Phys. 1973, 58, 1925.
2. Siegbahm, P.; Liu, B. J. Chem. Phys. 1978, 68, 2457.
3. Kirk, A. W.; Roux, E. T. J. Chem. Phys. 1970, 53, 1924.
4. Sirkin, E. R.; Pimentel, G. C. J. Phys. Chem. 1984, 88, 1833.
5. Sato, K.; Tsunashima, S.; Takayanagi, T.; Fijisawa, G.; Yokoyama, A. Chem. Phys. Lett. 1995, 242, 401.
6. Palma, A.; Semprini, E.; Stefani, F.; Martino, V. D. Chem. Phys. Lett. 1990, 170, 549.
7. Takayanagi, T.; Yokoyama, A. Bull. Chem. Soc. Jpn. 1995, 68, 2245.
8. Jensen, J. H.; Morokuma, K.; Gordon, M. S. J. Chem. Phys. 1994, 100, 1981.
9. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1994, 101, 3916.
10. Abrash, S. A.; Zehner, R. W.; Mains, G. J.; Raff, L. M. J. Phys. Chem. 1995, 99, 2959.
11. Liu, B. J. Chem. Phys. 1984, 80, 581.
12. Hartland, G. V.; Qin, D.; Dai, H. L. J. Chem. Phys. 1997, 107, 2890.
13. Fahr, A.;: Hassanzadeh, P.; Atkinson, D. B. Chem. Phys. 1998, 236, 43.
14. Ahmed, M.; Peterka, D. S.; Suits, A. G. J. Chem. Phys. 1999, 110, 4248.
15. Letender, L. T.; Liu, D. K.; Pibel, C. D.; Halpern, J. B.; Dai, H. L. J. Chem. Phys. 2000, 112, 9209.
16. Lin, S.-R.; Lin, S.-C.; Lee, Y.-C.; Chou, Y.-C.; Lee, Y.-P. J. Chem. Phys. 2001, 114, 7396.
17. Johnson, J. G.; Price, D. Dyn. Mass Spectrum. 1973, 3, 183.
18. Katayanagi, H.; Yonekuira, N.; Suzuki, T. Chem. Phys. 1998, 231, 345.
19. Mains, G. J.; Raff, L. M.; Abrash, S. A. J. Phys. Chem. 1995, 99, 3532.
20. Park, J.; Brenshon, R.; Oref, I. Chem. Phys. 1990, 93, 5700.
21. Rahaman, A.; Raff, L. M. J. Phys. Chem. 2001, 105, 2156.
22. Krishman, R.; Frisch, M. J.; Pople, J. A.; Von R. Schleyer, P. Chem. Phys. Lett. 1981, 79, 408.
23. Osamura, Y.; Schaefer, H. F.; Gray, S. K.; Miller, W. H. J. Am. Chem. Soc. 1981, 103, 1904.
24. Halvick, Ph.; Liotard, D.; Rayez, J. C. Chem. Phys. 1993, 177, 69.
25. Smith, B. J.; Smernik, R.; Radom, L. Chem. Phys. Lett. 1992, 188, 589.
26. Fletcher, T. R.; Leone, S. R. J. Chem. Phys. 1988, 88, 4720.
27. Lin, S. R.; Lee, Y. P. J. Chem. Phys. 1999, 111, 9233.
28. Liu, D.; Letendre, L. T.; Dai, H. J. Chem. Phys. 2001, 115, 1734.
29. Raff, L. M.; Thompson, D. L. The Classical Trajectory Approach to Reactive Scattering. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985, Vol. III, p 1.
30. Jordan, M. J. T.; Gilbert, R. G. J. Chem. Phys. 1995, 102, 5669.
31. Wodtke, A. C.; Hintsa, E. J.; Somorjai, J.; Lee, Y. T. Isr. J. Chem. 1989, 29, 383.
32. Saito, K.; Yokubo, T.; Fuse, T.; Tahara, H.; Kondo, O.; Higashihara, T.; Murakami, I. Bull. Chem. Soc. Jpn. 1979, 52, 3507.
33. Abrash, S. A.; Carr, C. M.; McMahon, M. T.; Zehner, R. W. J. Phys. Chem. 1994, 98, 11909.
34. Paolucci, D. M.; Gunkelman, K.; McMahon, M. T.; McHugh, J.; Abrash, S. A. J. Phys. Chem. 1995, 99, 10506.
35. Rahaman, A.; Raff, L. M. J. Phys. Chem. A 2001, 105, 2147.
36. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Bocca Raton, FL, 1985.
37. Dewar, M. J. S.; Zoebish, E. G.; Healy, E. F.; Stewart, J. P. P. J. Am. Chem. Soc. 1985, 107, 3902.
38. HyperChem Professional 5.1.; Hypercube, 1998.
39. Threlfall, C. A.; Cole, T. E. J. Mol. Struct. (THEOCHEM) 2001, 541, 213.
40. Golovin, A. V.; Ponomarev, D. A.; Takhistov, V. V. J. Mol. Struct. 2000, 524, 259.
41. Buonora, P.; Olsen, J.-C.; Oh, T. Tetrahedron 2001, 57, 6099.
42. Holder, A. J.; White, D. A.; Harris, C. D.; Eick, J. D.; Chappelow, C. C. J. Mol. Struct. (THEOCHEM) 2001, 541, 159.
43. Rahal, M.; Hilali, M.; El Hammadi, A.; El Mouhtadi, M.; El Hajbi, A. J. Mol. Struct. (THEOCHEM) 2001, 572, 73.
44. Jrsic, B. S. J. Mol. Struct. (THEOCHEM) 2000, 499, 223.
45. Hou, T.; Xu, X. Chemom. Intell. Lab. Syst. 2001, 56, 123.
46. Martínez-Núñez, E.; Vázquez, S. Chem. Phys. Lett. 2000, 332, 583.
47. Dewar, J. S.; Dieter, K. M. J. Am. Chem. Soc. 1986, 108, 8075.
48. Peng, C.; Schlegel, H. B. Isr. J. Chem. 1993, 33, 449.
49. Van Gunsteren, W. F.; Berendsen, H. J. C.; Rullmann, J. A., C. Mol. Phys. 1981, 44, 69.
50. Ramachandran, G.; Schlick, T. Phys. Rev. E 1995, 51, 6188.
51. Náray-Szabó, G. Comput. Chem. 2000, 24, 287.
52. Lide, D. R. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1995-1996.
53. Okabe, H. J. Chem. Phys. 1975, 62, 2782.
54. Okabe, H. J. Phys. Chem. Ref. Data 1982, 11, 2-101.
55. Laws, P. A.; Hayley, B. D.; Anthony, L. M.; Roscoe, J. M. J. Phys. Chem. A. 2001, 105, 1830.
56. Pan, R.; Raff, L. M. J. Phys. Chem. 1996, 100, 8085.
57. Sverdlov, L. M.; Kovner, M. A.; Krainov, E. P. Vibrational Spectra of Polyatomic Molecules; Wiley: New York, 1974; pp 414-426.