CF3CFHO versus CH3CH2O: An ab initio molecular orbital study of mechanisms of decomposition and reaction with O 2

Journal of Physical Chemistry A

Volumn 108, Issue 51, 2004, Pages 11354-11361

  Stevens, Jonathan E ^a   Khayat, Reem A Jabo ^a   Radkevich, Olga ^a   Brown, Jessica ^a  

^a University of Detroit Mercy   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI METAL ALLOYS; COMPUTATIONAL METHODS; DATA ACQUISITION; DECOMPOSITION; OPTIMIZATION; OXYGEN; PARAMETER ESTIMATION; PRESSURE EFFECTS;

AIR CONDITIONINING SYSTEMS; HYDROFLUOROCARBONS; POTENTIAL ENERGY SURFACE; TRANSITION STATE THEORY;

MOLECULAR ORIENTATION;

EID: 11444250500     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0468509     Document Type: Article

References (39)

1. Wallington, T. J.; Schneider, W. F.; Sehested. J.; Nielsen, O. J. J. Chem. Soc., Faraday Discuss. 1996, 100, 55.
2. Rattigan, O. V.; Rowley, D. M.; Wild, O.; Jones, R. L. J. Chem. Soc., Faraday Trans. 1994, 90, 1819-1829.
3. Wallington, T. J.; Hurley, M. D.; Ball, J. C.; Kaiser, E. W. Environ. Sci. Technol. 1992, 26, 1318-1324.
4. Tuazon, E. C.; Atkinson, R. J. Atmos. Chem. 1993, 16, 301.
5. Bednarek, G.; Breil, M.; Hoffman, A.; Kohlmann, J. P.; Mors, V.; Zellner, R. Ber. Bunsen-Ges. Phys. Chem. 1996, 100, 528-539.
6. Wallington, T. J.; Hurley, M. D.; Frachboud, J. M.; Orlando, J. J.; Schested, J.; Mogelberg, T. E.; Nielsen, O. J. J. Phys. Chem. 1996, 100, 18116-18122.
7. Wallington, T. J.; Kaiser, E. W. Int. J. Chem. Kinet. 1999, 31, 397-398.
8. Wu, F.; Carr, R. W. J. Phys. Chem. A 2003, 107, 10733-10742.
9. Schneider, W. F.; Wallington, T. J.; Barker, J. R.; Stahlberg, E. A. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 1850-1856.
10. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2001, 3, 2352-2364.
11. Tromp, T. K.; Ko, M. K. W.; Rodriguez, J. M.; Sze, N. D. Nature 1995, 376, 327.
12. Data taken from ref 2, which attributes: Zellner, R.; Hoffmann, A.; Bingemann, D.; Mors, V.; Kohlman, P. J. P. "Kinetics and Mechanisms for the Reactions of Halogenated Organic Compounds in the Troposhere"; STEP-HALOCSIDE/AFEAS Workshop, Dublin, 1991.
13. Wu, F.; Carr, R. W. J. Phys. Chem. 1996, 100. 9352-9359.
14. Hartmann, D.; Karthauser, J.; Sawerysyn, J. P.; Zellner, R. Ber. Bunsen-Ges. Phys. Chem. 1990, 94, 639-645.
15. Taken from ref 6, which cites: Demore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurlyo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. JPL Publication 94-26, 1994.
16. Benson, S. W. Thermochemical Kinetics; Wiley: New York, 1976.
17. Taken from ref 9, which cites: Atkinson, R.: Baulch, D. L.; Cox, R. A.; Hampson, J. F., Jr.; Kerr, J. A.; Troe, J. J. Phys. Chem. Ref. Data 1992, 21, 1125.
18. Zabarnick, S.; Heicklen, J. Int. J. Chem. Kinet. 1985, 17, 455-476.
19. Gutman, D.; Sanders, N.; Butler, J. E. J. Phys. Chem. 1982, 86, 66-70.
20. Batt, L. Int. J. Chem. Kinet. 1979, 11, 977-993.
21. Batt, L.; Milne, R. T. Int. J. Chem. Kinet. 1977, 9, 549-565.
22. Caralp, F.; Devolder. P.; Fittschen, C.; Gomez, N.; Hippler, H.; Mereau, R.; Rayez, M. T.; Striebel. F.; Viskolcz, B. Phys. Chem. Chem. Phys. 1999, 13, 2935-2944.
23. Hoyermann, K.; Olzmann, M.; Seeba, J.: Viskolcz, B. J. Phys. Chem. A 1999, 103, 5692-5698.
24. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1899-1905. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1907-1918. Somnitz. H.: Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 4319-4325.
25. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1899-1905. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1907-1918. Somnitz. H.: Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 4319-4325.
26. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1899-1905. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1907-1918. Somnitz. H.: Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 4319-4325.
27. Gonzales, C.; Sosa, C.; Schlegel, H. B. J. Phys. Chem. 1989, 93, 2435-2440.
28. Jungkamp, T. P. W.: Seinfeld, J. H. Chem. Phys. Lett. 1996, 263, 371-378.
29. Bofill, J. M.: Olivella, S.; Sole. A.; Anglada, J. M. J. Am. Chem. Soc. 1999, 121, 1337-1347.
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone V.; Cossi, M.; Cammi, R.; Mennuci, C.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Ragivachari, K.; Foresman, J. B.; Ciolowski. J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzales, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzales, C.; Head-Gordon, M.; Replogle, E. S.: Pople, J. A. Gaussian 98, revision A. 1; Gaussian, Inc.: Pittsburgh, PA, 1998.
31. Becke, A. D. J. Chem. Phys. 1992, 96, 2155-2160, Becke, A. D. J. Chem. Phys. 1993, 98, 5548-5652.
32. Becke, A. D. J. Chem. Phys. 1992, 96, 2155-2160, Becke, A. D. J. Chem. Phys. 1993, 98, 5548-5652.
33. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414-7421.
34. Data taken from ref 5, which cites: Zellner, R. Scientific Assessment of Stratospheric Ozone, WMO Report 20, Vol. II, Appendix AFEAS Report, 251, 1989.
35. See, for example: McQuarrie, D. Statistical Mechanics; Harper and Row. New York, 1976.
36. Enthalpies of formation are taken from: Sander, S. P.; Friedl, R. R.; Ravishankara, A. R.; Golden, D. M.: Kolb, C. E.; Kurylo, M. J.; Huie, R. E.; Orkin, V. L.; Molina, M. J. "Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling", Evaluation Number 14, NASA JPL Publication 2003; No. 02-25.
37. Schneider, W. F.; Wallington, T. J. J. Phys. Chem. 1994, 98, 7448-7451.
38. Atkins, P. Physical Chemistry, 6th ed.; W. H. Freeman and Co.: New York, 1998.
39. Gardiner, W. C., Jr. Rates and Mechanisms of Chemical Reactions; W. A. Benjamin: New York, 1969.