Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere

Computational and Theoretical Chemistry

Volumn 971, Issue 1-3, 2011, Pages 51-57

  Wu, Pengzhen ^a   Guo, Siyu ^a   Li, Shujin ^a   Tao, Fu Ming ^b  

^a SOOCHOW UNIVERSITY   (China)

^b CALIFORNIA STATE UNIVERSITY   (United States)

Author keywords

B3LYP; CCSD(T); Hydroxyl radical; O cresol; Reaction mechanism; Transition state study

Indexed keywords

EID: 84862935092     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.06.001     Document Type: Article

References (30)

1. Atkinson R. J. Phys. Chem. Ref. Date. Monograph. 1989, 1:1.
2. Björn K., Søren S., Ian B., Becker H.K. J. Phys. Chem. A 1998, 102:10289.
3. Grosjean D. Atmos. Environ. 1984, 18:1641.
4. Grosjean D. Environ. Sci. Technol. 1985, 19:968.
5. Atkinson R., Aschmann S.M., Arey J. Environ. Sci. Technol. 1992, 26:1397.
6. Albarran G., Robert H.S. J. Phys. Chem. A 2005, 109:9363.
7. Romeo O.I., Klotz B., Ian B., Karl H.B., Raluca M. Atmos. Environ. 2002, 36:3685.
8. Perry R.A., Atkinson R., Pitts J.N. J. Phys. Chem. 1977, 81:1607.
9. Perry R.A., Atkinson R., Pitts J.N. J. Phys. Chem. 1978, 82:2759.
10. Atkinson R., Aschmann S.M. Int. J. Chem. Kinet. 1990, 22:59.
11. Semadeni M., Stocker D.W., Kerr J.A. Int. J. Chem. Kinet. 1995, 27:287.
12. Cecil T.C., Henry F., Janquin M.A., Brutie L. Int. J. Chem. Kinet. 2006, 38:553.
13. Francoise H., Cecil T.C., Frederic L., Alexandre T., Dominique M. Atmos. Environ. 2008, 42:3035.
14. Becke A.D. J. Chem. Phys. 1992, 96:2155.
15. Becke A.D. J. Chem. Phys. 1992, 97:9173.
16. Becke A.D. J. Chem. Phys. 1993, 98:5648.
17. Lee C., Yang W., Parr R.G. Phys. Rev. B. 1988, 37:785.
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., T.R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04,Gaussian, Inc., Pittsburgh PA, 2003.
19. S. Zhang, T.N. Truong, Kinetics, CSEO Version 1.0, 2001, University of Utah.
20. Eyring H. J. Chem. Phys. 1935, 3:107.
21. Truhlar D.G., Hase W.L., Hynes J.T. J. Phys. Chem. 1983, 87:2264.
22. Mora-Dize N., Boyd R.J. J. Phys. Chem. 2002, 106:384.
23. Eckart C. J. Chem. Phys. 1963, 39:2934.
24. Harold S.J., Julian H. J. Phys. Chem. 1962, 66:532.
25. Schaefer T., Chum K. Can. J. Chem. 1978, 56:1788.
26. Tokmakov I.V., Lin M.C. J. Phys. Chem. A 2002, 106:11309.
27. Uc V.H., Cruz I.C., Laguna A.H., Bunge A.V. J. Phys. Chem. A 2000, 104:7847.
28. P.Z. Wu, J. Li, S.J. Li, F.M. Tao, Sci. China. Ser. B: Chem. (2011) in press.
29. Legon A.C., Millen D.J. Chem. Soc. Rev. 1987, 16:467.
30. Fan J., Zhang R. J. Phys. Chem. A 2006, 110:7728.