Thermal decomposition of 2-fluoroethanol: Single pulse shock tube and ab initio studies

Journal of Physical Chemistry A

Volumn 107, Issue 46, 2003, Pages 9782-9793

  Rajakumar, B ^a,b   Reddy, K P J ^a   Arunan, E ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

^b NOAA EARTH SYSTEM RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ALCOHOLS; CHEMICAL BONDS; DISSOCIATION; ETHYLENE; HIGH TEMPERATURE EFFECTS; PERTURBATION TECHNIQUES; PRESSURE EFFECTS; PYROLYSIS; RATE CONSTANTS; SHOCK WAVES;

FLUOROETHANOL; MOLLER-PLESSET PERTURBATION THEORY; SINGLE PULSE SHOCK TUBE;

ETHANOL;

EID: 0344718983     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027323x     Document Type: Article

References (76)

1. Kelly, T.; Manning, M.; Bonard, A.; Wenger, J.; Treacy, J.; Sidebottom, H. In Transport and Chemical Transformation in the Troposphere, Proceedings of EUROTRAC Symposium 2000, 6th, Garmisch-Partenkirchen, Germany, 27-31 March, 2000, Midgley, P. M., Reuther, M., Williams, M., Eds.; Springer: Berlin, 2001; pp 410-413.
2. Rajakumar, B.; Reddy, K. P. J.; Arunan, E. J. Phys. Chem. A 2002, 106, 8366.
3. Maccoll, A. Chem. Rev. 1969, 69, 33.
4. Cadman, P.; Day, M.; Trotman-Dickenson, A. F. J. Chem. Soc. A 1971, 1356.
5. Evans, P. J.; Ichimura, T.; Tschuikow-Roux, E. Int. J. Chem. Kinet. 1978, 10, 855.
6. Weissman, M.; Benson, S. W. Int. J. Chem. Kinet. 1984, 16, 941.
7. Jones, Y.; Holmes, B. E.; Duke, D. W.; Tipton, D. L. J. Phys. Chem. 1990, 94, 4957.
8. Rakestraw, D. J.; Holmes, B. E. J. Phys. Chem. 1991, 95, 3968.
9. McDoniel, J. B.; Holmes, B. E. J. Phys. Chem. 1996, 100, 3044.
10. Srivatsa, A.; Arunan, E.; Manke, G.,II; Setser, D. W.; Sumathi, R. J. Phys. Chem. A 1998, 102, 6412.
11. Sudbo, Aa. S.; Schulz, P. A.; Shen, Y. R.; Lee, Y. T. J. Chem. Phys. 1978, 69, 2312.
12. Quick C. R.; Wittig, C. J. Chem. Phys. 1980, 72, 1694.
13. Tsang, W. J. Chem. Phys. 1964, 41, 2487.
14. Skingle, D. C.; Stimson, V. R. Aust. J. Chem. 1976, 29, 609.
15. Toto, J. L.; Pritchard, G. O.; Kirtman, B. J. Phys. Chem. 1994, 98, 8359.
16. Chuchani, G.; Martin, I.; Rotinov, A.; Hernandez, A.; Reikonnen, N. J. Phys. Chem. 1984, 88, 1563.
17. Borisov, A. A.; Zamanskii, V. M.; Konnov, A. A.; Lisyanskii, V. V.; Rusakov, S. A.; Skachkov, G. I. Sov. J. Chem. Phys. 1992, 9, 2527.
18. Natarajan, K.; Bhaskaran, A. Proc. 13th Int. Shock Tube Symp. 1981, 834.
19. Li, J.; Kazakov, A.; Dryer, F. L. Int. J. Chem. Kinet. 2001, 33, 859.
20. Dunphy, M. P.; Patterson, P. M.; Simmie, J. M. J. Chem. Soc., Faraday Trans. 1991, 87, 2549.
21. Marinov, N. M. Int. J. Chem. Kinet. 1999, 31, 183.
22. Park, J.; Zhu, R. S.; Lin, M. C. J. Chem. Phys. 2002, 117, 3224.
23. Butkovskaya, N. I.; Zhao, Y.; Setser, D. W. J. Phys. Chem. 1994, 98, 10779.
24. Gounev, T. K.; Bell, S.; Zhou, L.; Durig, J. R. J. Mol. Struct. 1998, 447, 21.
25. Buemi, G. J. Chem. Soc., Faraday Trans. 1994, 90, 1211.
26. Dixon, D. A.; Smart, B. E. J. Phys. Chem. 1991, 95, 1609.
27. McWhorter, D. A.; Hudspeth, E.; Pate, B. H. J. Chem. Phys. 1999, 110, 2000.
28. Green, D.; Hammond, S.; Keske, J.; Pate, B. H. J. Chem. Phys. 1999, 110, 1979.
29. Rasanen, M.; Murto, J.; Bondeybey, V. E. J. Phys. Chem. 1985, 89, 3967.
30. Shirk, J. S.; Marquardt, C. L. J. Chem. Phys. 1990, 92, 7234.
31. Brummel, C. L.; Mork, S. W.; Philips, L. A. J. Chem. Phys. 1991, 95, 7041.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D.J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision C.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
33. Zhang, Y.-X.; Bauer, S. H. J. Phys. Chem. B 1997, 101, 8717.
34. Kern, R. D.; Singh, H. J.; Xie, K. AIP Conf. Proc. (Curr. Top. Shock Waves) 1990, 487.
35. Martell, J. M.; Yu, H.; Goddard, J. D. Mol. Phys. 1997, 92, 497.
36. Cioslowski, J.; Schimeczek, M.; Liu, G.; Stoyanov, V. J. Chem. Phys. 2000, 113, 9377.
37. Suenobu, K.; Nagaoka, M.; Yamabe, T. J. Mol. Struct. (THEOCHEM) 1999, 461-462, 581.
38. Lifshitz, A.; Ben-Hamou, H. J. Phys. Chem. 1983, 87, 1782.
39. Cadman, P.; Engelbrecht, W. J. Chem. Commun. 1970, 453.
40. Gray, P.; Herod, A. A. Trans. Faraday Soc. 1968, 64, 1568.
41. McMillen, D. F.; Golden, D. M. Annu. Rev. Phys. Chem. 1982, 33, 493.
42. Klaassen, J. J.; Linder, J.; Leone, S. R. J. Chem. Phys. 1996, 104, 7403.
43. Marcy, P. T.; Reid, J. P.; Qian, C. X. W.; Leone, S. R. J. Chem. Phys. 2001, 114, 2251.
44. Martell, J. M.; Beaton, P. T.; Holmes, B. E. J. Phys. Chem. A 2002, 106, 8471.
45. Arunan, E.; Wategaonkar, S. J.; Setser, D. W. J. Phys. Chem. 1991, 95, 1539.
46. Butkovskaya, N. I.; Setser, D. W. J. Chem. Phys. 1996, 105, 8064.
47. Schaftenaar, G.; Noordik, J. H. Molden: a pre- and postprocessing program for molecular and electronic structures. J. Comput.-Aided Mol. Des. 2000, 14, 123.
48. Wright, M. R. Fundamental Chemical Kinetics: An exploratory introduction to the concepts; Horwood Publishing: Chichester, U.K., 1999.
49. Okada, K.; Tschuikow-Roux, E.; Evans, P. J. J. Phys. Chem. 1980, 84, 467.
50. Chuang, Y.-Y.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 1221.
51. McGrath, M. P.; Rowland, F. S. J. Phys. Chem. A 2002, 106, 8191.
52. Heydtmann, H.; Dill, B.; Jonas, R. Int. J. Chem. Kinet. 1975, 7, 973.
53. Lifshitz, A.; Tamburu, C.; Suslensky, A. J. Phys. Chem. 1990, 94, 2966.
54. Tsang, W.; Hampson, R. P. J. Phys. Chem. Ref. Data 1986, 15, 1087.
55. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, Th.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
56. Colket, M. B., III; Naegeli, D. W.; Glassmann, I. Int. J. Chem. Kinet. 1975, 7, 223.
57. Kern, R. D.; Singh, H. J.; Wu, C. H. Int. J. Chem. Kinet. 1988, 20, 731.
58. Davidson, D. F.; DiRosa, M. D.; Chang, E. J.; Hanson, R. K.; Bowman, C. T. Int. J. Chem. Kinet. 1995, 27, 1179.
59. Warnatz, J. In Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197.
60. Frank, P.; Bhaskaran, K. A.; Just, Th. J. Phys. Chem. 1986, 90, 2226.
61. Frank, P.; Just, Th. Proc. Int. Symp. Shock Tubes and Waves 1984, 14, 706.
62. Mackie, J. C.; Doolan, K. R. Int. J. Chem. Kinet. 1984, 16, 525.
63. Diau, E. W.-G.; Lee, Y.-P. J. Chem. Phys. 1992, 96, 377.
64. Fagerstrom, K.; Lund, A.; Mahmoud, G.; Jodkowski, J. T.; Ratajczak, E. Chem. Phys. Lett. 1993, 208, 321.
65. Barat, R. B.; Bozzelli, J. W. J. Phys. Chem. 1992, 96, 2494.
66. Park, C. J. Phys. Chem. 1977, 81, 499.
67. Kondratev, V. N. Kinet. Catal. 1961, 8, 831.
68. Lloyd, A. C. Int. J. Chem. Kinet. 1971, 3, 39.
69. Sutherland, J. W.; Su, M.-C.; Michael, J. V. Int. J. Chem. Kinet. 2001, 33, 669.
70. Lim, K. P.; Michael, J. V. 25th Symp. (Int.) Combust. 1994, 713.
71. Hranisavljevic, J.; Kumaran, S. S.; Michael, J. V. 27th Symp. (Int.) Combust. 1998, 159.
72. Hidaka, Y.; Sato, K.; Henmi, Y.; Tanaka, H.; Inami, K. Combust. Flame 1999, 118, 340.
73. Hidaka, Y.; Sato, K.; Hoshikawa, H.; Nishimori, T.; Takahashi, R.; Tanaka, H.; Inami,; Ito, N. Combust. Flame 2000, 120, 245.
74. Hidaka, Y.; Kimura, K.; Kawano, H. Combust. Flame 1994, 99, 18.
75. Rajakumar, B. Arunan, E. Phys. Chem. Chem. Phys. 2003, 5, 3897.
76. Zhu, L.; Bozzelli, J. W. Chem. Phys. Lett. 2002, 357, 65.