Theoretical study of the mechanism and kinetics of gas-phase ozone additions to ethene, fluoroethene, and chloroethene: A multireference approach

Journal of Physical Chemistry A

Volumn 106, Issue 18, 2002, Pages 4745-4757

  Ljubić, Ivan ^a   Sabljić, Aleksandar ^a  

^a RUDER BO KOVI INSTITUTE   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; CALCULATIONS; CHLORINE COMPOUNDS; CONFORMATIONS; ELECTRON ENERGY LEVELS; ETHYLENE; FLUORINE COMPOUNDS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NUMERICAL METHODS; OPTIMIZATION; OZONE;

CHLOROETHENE; ETHENE; FLUOROETHENE; GAS PHASE OZONE; HARMONIC VIBRATIONAL FREQUENCIES; REACTANTS; TRANSITION STATE STRUCTURES;

REACTION KINETICS;

EID: 0037046398     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp025562e     Document Type: Article

References (70)

1. Atkinson, R.; Carter, W. P. L. Chem. Rev. 1984, 84, 437.
2. Bailey, P. S. Ozonization in Organic Chemistry; Academic Press: New York, 1978; Vol. 1.
3. (a) Harding, L. B.; Goddard, W. A., III. J. Am. Chem. Soc. 1978, 100, 7180.
4. (b) Cremer, D. J. Chem. Phys. 1979, 70, 1898.
5. (c) Cremer, D. J. Am. Chem. Soc. 1981, 103, 3619.
6. (d) Cremer, D. J. Am. Chem. Soc. 1981, 103, 3627.
7. (e) Cremer, D. J. Am. Chem. Soc. 1981, 103, 3633.
8. (f) Dewar, M. J. S.; Hwang, J. C.; Kuhn, D. R. J. Am. Chem. Soc. 1991, 113, 735.
9. (g) Cremer, D.; Kraka, E.; McKee, M. L.; Radhakrishnan, T. P. Chem. Phys. Lett. 1991, 187, 491.
10. (h) Cremer, D.; Gauss, J.; Kraka, E.; Stanton, J. F.; Bartlett, R. Chem. Phys. Lett. 1993, 209, 547.
11. (i) Ponec, R.; Yuzhakov, G.; Haas, Y.; Samuni, U. J. Org. Chem. 1997, 62, 2757.
12. Fenske, J. D.; Hasson, A. S.; Paulson, S. E.; Kuwata, K. T.; Ho, A.; Houk, K. N. J. Phys. Chem. A 2000, 104, 7821 and references therein.
13. Olzmann, M.; Kraka, E.; Cremer, D.; Gutbrod, R.; Andersson, S. J. Phys. Chem. A 1997, 101, 9421.
14. Anglada, J. M.; Crehuet, R.; Bofill, J. M. Chem.-Eur. J. 1999, 5, 1809.
15. Nangia, P. S.; Benson, S. W. J. Am. Chem. Soc. 1980, 102, 3105.
16. Gillies, J. Z.; Gillies, C. W.; Suenram, R. D.; Lovas, F. J. J. Am. Chem. Soc. 1988, 110, 7991.
17. Gillies, C. W.; Gillies, J. Z.; Suenram, R. D.; Lovas, F. J.; Kraka, E.; Cremer, D. J. Am. Chem. Soc. 1991, 113, 2412.
18. (a) Criegee, R. Rec. Chem. Proc. 1957, 18, 111.
19. (b) Criegee, R. Angew. Chem. 1975, 87, 765.
20. Dowideit, P.; von Sonntag, C. Environ. Sci. Technol. 1998, 32, 1112.
21. Roos, B. O. In Lecture Notes in Quantum Chemistry; Roos, B. O., Ed.; Springer-Verlag: Berlin, 1992; pp 177-255.
22. (a) Lee, T. J. J. Chem. Phys. 1990, 93, 489.
23. (b) Lee, T. J. Chem. Phys. Lett. 1990, 169, 529.
24. (c) Leininger, M. L.; Schaefer, H. F. J. Chem. Phys. 1997, 107, 9059.
25. (d) Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1998, 108, 2511.
26. (a) Xantheas, S. S.; Atchity, G. J.; Elbert, S. T.; Ruedenberg, K. J. Chem. Phys. 1991, 94, 8054.
27. (b) Borowski, P.; Andersson, K.; Malmqvist, P.-Å; Roos, B. O. J. Chem. Phys. 1992, 97, 5568.
28. (c) Tsuneda, T.; Nakano, H.; Hirao, K. J. Chem. Phys. 1995, 103, 6520.
29. (d) Li, X.; Paldus, J. J. Chem. Phys. 1999, 110, 2844.
30. (a) Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. 1980, 48, 157.
31. (b) Andersson, K.; Malmqvist, P.-Å.; Ross, B. O. J. Chem. Phys. 1992, 96, 1218.
32. (c) Andersson, K.; Malmqvist, P.-Å Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
33. Roos, B. O. In European Summerschool in Quantum Chemistry, book II; Roos, B. O., Widmark, P. O., Ed.; Lund University, 2000; pp 349-357.
34. (a) Pelzer, H.; Wigner, E. Z. Phys. Chem., Abt. B 1932, 15, 445.
35. (b) Eyring, H. J. Chem. Phys. 1935, 3, 107.
36. (c) Glasstone, S.; Laidler, K.; Eyring, H. The Theory of Rate Processes; McGraw-Hill: New York, 1941.
37. Anglada, J. M.; Bofill, J. M. Chem. Phys. Lett. 1995, 243, 151.
38. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
39. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
40. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Seijo, L.; Serrano-Andres, L.; Siegbahn, P. E. M.; Widmark, P.-O. MOLCAS, version 4.1; Lund University: Sweden 1997.
41. Andersson, K.; Barysz, M.; Berndhardsson, A.; Blomberg, M. R. A.; Cooper, D. L.; Fleig, T.; Fülscher, M. P.; de Graaf, C.; Hess, B. A.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Schimmelpfennig, B.; Seijo, L.; Serrano-Andres, L.; Siegbahn, P. E. M.; Stårling, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. MOLCAS, version 5; Lund University: Sweden, 2000.
42. Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Villa, J.; Coitino, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Clayton, S.; Melissas, V.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 7.8; copyright 1988-1997, Truhlar, D. G., Regents of the University of Minnesota.
43. (a) DeMore, W. B. Int. J. Chem. Kinet. 1969, 1, 209.
44. (b) Stedman, D. H.; Wu, C. H.; Niki, H. J. Phys. Chem. 1973, 77, 2511.
45. (c) Herron, J. T.; Huie, R. E. J. Phys. Chem. 1974, 78, 2085.
46. (d) Japar, S. M.; Wu, C. H.; Niki, H. J. Phys. Chem. 1974, 78, 2318.
47. (e) Japar, S. M.; Wu, C. H.; Niki, H. J. Phys. Chem. 1976, 80, 2057.
48. (f) Toby, F. S.; Toby, S.; O'Neal, H. E. Int. J. Chem. Kinet. 1976, 8, 25.
49. (g) Su, F.; Calvert, J. G.; Shaw, J. H. J. Phys. Chem. 1980, 84, 239.
50. (h) Adeniji, S. A.; Kerr, J. A.; Williams, M. R. Int. J. Chem. Kinet. 1981, 13, 209.
51. (i) Atkinson, R.; Aschmann, S. M.; Fitz, D. R.; Winer, A. M.; Pitts, J. N., Jr. Int. J. Chem. Kinet. 1981, 14, 13.
52. (j) Kan, C. S.; Su, F.; Calvert, J. G.; Shaw, J. H. J. Phys. Chem. 1981, 85, 2359.
53. (a) Sanhueza, E.; Hisatsune, I. C.; Heicklen, J. Chem. Rev. 1976, 76, 801.
54. (b) Gay, B. W., Jr.; Hanst, P. L.; Bufalini, J. J.; Noonan, R. C. Environ. Sci. Technol. 1976, 10, 58.
55. (c) Zhang, J.; Hatakeyama, S.; Akimoto, H. Int. J. Chem. Kinet. 1983, 15, 655.
56. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, F. W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619.
57. Sekušak, S.; Liedl, K. R.; Sabljić, A. J. Phys. Chem. A 1998, 102, 1583.
58. Herzberg, G. Molecular Spectra and Molecular Structure. II. Infrared and Raman Spectra of Polyatomic Molecules; D. van Nostrand Company Inc.: Toronto, 1968.
59. (b) Bak, B.; Christensen, D. Spectrochim. Acta 1958, 12, 355.
60. (c) Gullikson, C. W.; Rud Nielsen, J. J. Mol. Spectrosc. 1957, 1, 158.
61. Güsten, H.; Klasinc, L.; Marić, D. J. Atmos. Chem. 1984, 2, 83.
62. Shimanouchi, T. J. Phys. Chem. Ref. Data 1977, 6, 993.
63. Ljubić, I.; Sabljić, A., to be submitted for publication.
64. Tanaka, T.; Morino, Y. J. Mol. Spectrosc. 1970, 33, 538.
65. Cremer, D.; Pople, J. A. J. Am. Chem. Soc. 1975, 97, 1358.
66. Schleyer, P. v. R.; Kos, A. J. Tetrahedron 1983, 39, 1141 and references therein.
67. CRC Handbook of Chemistry and Physics, 73rd ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1992-1993.
68. Chałasiński, G.; Szczȩśniak, M. M. Chem. Rev. 1994, 94, 1723.
69. Baker, J. J. Comput. Chem. 1993, 14, 1085.
70. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.