Theoretical study on the reaction mechanism of vinyl acetate with OH radicals in the atmosphere

Canadian Journal of Chemistry

Volumn 91, Issue 4, 2013, Pages 241-247

  Zhao, Yan ^a   Sun, Haitao ^a   Wang, Renjun ^a   Gao, Fei ^a  

^a QUFU NORMAL UNIVERSITY   (China)

Author keywords

OH radicals; Quantum chemical calculation; Reaction mechanism; Vinyl acetate

Indexed keywords

ATMOSPHERIC OXIDATION; DENSITY FUNCTIONAL THEORY METHODS; GEOMETRY PARAMETER; OH RADICAL; QUANTUM CHEMICAL CALCULATIONS; REACTION MECHANISM; SINGLE-POINT ENERGY; VINYL ACETATES;

DENSITY FUNCTIONAL THEORY; ESTERIFICATION; ESTERS; ISOMERS; QUANTUM CHEMISTRY;

FREE RADICALS;

EID: 84876805314     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/cjc-2012-0294     Document Type: Article

References (32)

1. HSDB. Hazardous Substances Data Bank; National Library of Medicine, Bethesda, MD (TOMESÒ CD-ROM Version). Micromedex, Inc.: Denver, CO (edition expires 11/31/94), 1994.
2. Graedel, T. E., Hawkins, D. T., Claxton, L. D. Atmospheric Chemical Compounds: Sources, Occurrence, and Bioassay; Academic Press: Orlando, FL, 1986.
3. Toxic Chemical Release Inventory; U. S. Environmental Protection Agency, Office of Toxic Substances: Washington, DC, 2006.
4. OECD. Integrated HPV database; Available from http://webnet.oecd.org/HPV/ UI/SIDS-Details.aspx? Key=9ed1be60-e0f2-47eb-bf50-9b78fb5c3703%253Fidx=0.
5. Hodgson A. T. Wooley J. D. Daisey J. M. J. Air Waste Manage. Assoc. 1993, 43 (3), 316.
6. Gordon S. J. Meeks S. A. A Study of Gaseous Pollutants in the Houston, Texas Area; Am. Inst. Chem. Eng. Symp. 1977; 73, 84-94.
7. IARC. International Agency for Research on Cancer; Available from http://www.iarc.fr/.
8. Blanco M. B. Bejan I. Barnes I. Wiesen P. Teruel M. A. J. Phys. Chem. A 2009, 113 (20), 5958. 10.1021/jp901755x.
9. Grosjean E. Grosjean D. Int. J. Chem. Kinet. 1998, 30 (1), 21. 10.1002/(SICI)1097-4601(1998)30:1<21::AID-KIN3>3.3.CO;2-8.
10. Grosjean E. Grosjean D. J. Atmos. Chem. 1997, 27 (3), 271. 10.1023/A:1005868119515.
11. Grosjean E. Grosjean D. J. Atmos. Chem. 1999, 32 (2), 205. 10.1023/A:1006122000643.
12. Piquent-Varrault B. P. Scarfogliero M. Doussin J. F. Environ. Sci. Technol. 2010, 44 (12), 4615. 10.1021/es902037p.
13. Strajbl M. Florian J. Theor. Chem. Acc. 1998, 99 (3), 166. 10.1007/s002140050319.
14. Kamachi T. Yoshizawa K. J. Am. Chem. Soc. 2003, 125 (15), 4652. 10.1021/ja0208862.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian Inc.: Pittsburgh, PA, 2003.
16. Zhao Y. Truhlar D. G. J. Phys. Chem. A 2004, 108 (33), 6908. 10.1021/jp048147q.
17. Zhang Q. Qu X. Wang W. Environ. Sci. Technol. 2007, 41 (17), 6109. 10.1021/es0628001.
18. Zhang Q. Li S. Qu X. Shi X. Wang W. Environ. Sci. Technol. 2008, 42 (19), 7301. 10.1021/es801599n.
19. Qu X. Zhang Q. Shi X. Xu F. Wang W. Environ. Sci. Technol. 2009, 43 (11), 4068. 10.1021/es802835e.
20. Zhou Q. Sun X. Gao R. Zhang Q. Wang W. J. Mol. Struct. THEOCHEM 2010, 952 (1-3), 8. 10.1016/j.theochem.2010.03.023.
21. Sun X. Bai J. Zhao Y. Zhang C. Wang Y. Hu J. Atmos. Environ. 2011, 45 (9), 1725. 10.1016/j.atmosenv.2010.12.054.
22. Zhao Y. Zhang R. Sun X. He M. Wang H. Zhang Q. Ru M. J. Mol. Struct. THEOCHEM 2010, 947 (1-3), 68. 10.1016/j.theochem.2010.01.042.
23. Zhang Q. Yu W. Zhang R. Zhou Q. Gao R. Wang W. Environ. Sci. Technol. 2010, 44 (9), 3395. 10.1021/es1004285.
24. Zhang Q. Qu X. Wang H. Xu F. Shi X. Wang W. Environ. Sci. Technol. 2009, 43 (11), 4105. 10.1021/es9001778.
25. Becke A. D. J. Chem. Phys. 1996, 104 (3), 1040. 10.1063/1.470829.
26. Adamo C. Barone V. J. Chem. Phys. 1998, 108 (2), 664. 10.1063/1.475428.
27. Zhang R. Bu Y. Li S. Huang J. Han K. He G. Sci. China (Ser. B) 2000, 30 (4), 419.
28. Fukui K. Acc. Chem. Res. 1981, 14 (12), 363. 10.1021/ar00072a001.
29. Tuazon E. C. Aschmann S. M. Atkinson R. Carter W. P. L. J. Phys. Chem. A 1998, 102 (13), 2316. 10.1021/jp980081+.
30. Christensen L. K. Ball J. C. Wallington T. J. J. Phys. Chem. A 2000, 104(2), 345. 10.1021/jp993127n.
31. Cavalli F. Barnes I. Becker K. H. Wallington T. J. J. Phys. Chem. A 2000, 104 (48), 11310. 10.1021/jp001702d.
32. Picquet-Varrault B. Doussin J. F. Durand-Jolibois R. Carlier P. Phys. Chem. Chem. Phys. 2001, 3 (13), 2595. 10.1039/B101704G.