Theoretical studies of the reaction of hydroperoxy radicals (HO2•) with ethyl peroxy (CH3 CH2O2•), acetyl peroxy (CH3C(O)O2•), and acetonyl peroxy (CH3C(O)CH2O2•) radicals

Journal of Photochemistry and Photobiology A: Chemistry

Volumn 176, Issue 1-3 SPEC. ISS., 2005, Pages 218-230

  Hasson, Alam S ^a   Kuwata, Keith T ^b   Arroyo, Manuel C ^a   Petersen, Erin B ^b  

^a CALIFORNIA STATE UNIVERSITY   (United States)

^b MACALESTER COLLEGE   (United States)

Author keywords

Air pollution; Electronic structure calculations; Peroxy radicals; Reaction kinetics; Reaction mechanisms

Indexed keywords

EID: 28444435915     PISSN: 10106030     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jphotochem.2005.08.012     Document Type: Article

References (54)

1. B.J. Finlayson-Pitts J.N. Pitts Chemistry of the Upper and Lower Atmosphere 2000 Academic Press San Diego
2. R. Atkinson J. Phys. Chem. Ref. Data 26 1997 215-290
3. T.J. Wallington S.M. Japar Chem. Phys. Lett. 167 1990 513-518
4. T.J. Wallington S.M. Japar Chem. Phys. Lett. 166 1990 495-499
5. P.D. Lightfoot P. Roussel F. Caralp R. Lesclaux J. Chem. Soc., Faraday Trans. 87 1991 3213-3220
6. T.J. Wallington J. Chem. Soc., Faraday Trans. 87 1991 2379-2382
7. T.J. Wallington M.D. Hurley Chem. Phys. Lett. 193 1992 84-88
8. M. Spittler I. Barnes K.H. Becker T.J. Wallington Chem. Phys. Lett. 321 2000 57-61
9. M.J. Elrod D.L. Ranschaert N.J. Schneider Int. J. Chem. Kinet. 33 2001 363-376
10. A.S. Hasson G.S. Tyndall J.J. Orlando J. Phys. Chem. A 108 2004 5979-6989
11. D.M. Rowley R. Lesclaux P.D. Lightfoot B. Noziere T.J. Wallington M.D. Hurley J. Phys. Chem. 96 1992 4889-4894
12. D.W. Gunz M.R. Hoffmann Atmos. Environ. 24A 1990 1601-1633
13. A.V. Jackson C.N. Hewitt Crit. Rev. Environ. Sci. Tech. 29 1999 175-228
14. T.J. Wallington M.D. Hurley J.C. Ball Chem. Phys. Lett. 211 1993 41-47
15. T.J. Wallington M.D. Hurley N.J. Schneider J. Sehested O.J. Nielson Chem. Phys. Lett. 218 1994 34-42
16. V. Catoire R. Lesclaux N.J. Schneider T.J. Wallington J. Phys. Chem. 100 1996 14356-14371
17. T.J. Wallington M.D. Hurley N.J. Schneider Chem. Phys. Lett. 251 1996 164-173
18. H. Niki P.D. Maker C.M. Savage L.P. Breitenbach J. Phys. Chem. 89 1985 588-591
19. G.K. Moortgat B. Veyret R. Lesclaux Chem. Phys. Lett. 160 1989 443-447
20. O. Horie G.K. Moortgat J. Chem. Soc., Faraday Trans. 88 1992 3305-3312
21. M.A. Crawford T.J. Wallington J.J. Szente M.M. Maricq J.S. Francisco J. Phys. Chem. A 103 1999 365-378
22. A. Tomas E. Villenave R. Lesclaux J. Phys. Chem. A 105 2001 3505-3514
23. M.P. Sulbaek-Anderson M.D. Hurley T.J. Wallington J.C. Ball J.W. Martin D.A. Ellis S.A. Mabury Chem. Phys. Lett. 381 2003 14-21
24. G.S. Tyndall R.A. Cox C. Granier R. Lesclaux G.K. Moortgat M.J. Pilling A.R. Ravishankara T.J. Wallington J. Geophys. Res. D 106 2001 12157-12182
25. H. Hou B. Wang J. Phys. Chem. A 109 2005 451-460
26. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, J. 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. 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, Gaussian Inc., Pittsburg, PA, 2003.
27. C. Gonzalez H.B. Schlegel J. Chem. Phys. 90 1989 2154-2161
28. C. Gonzalez H.B. Schlegel J. Phys. Chem. 94 1990 5523-5527
29. J.A. Montgomery M.J. Frisch J.W. Ochteriski G.A. Petersson J. Chem. Phys. 110 1999 2822-2827
30. R. Gomez-Balderas M.L. Coote D.J. Henry L. Radom J. Phys. Chem. A 108 2004 2874-2883
31. D.J. Henry C.J. Parkinson L. Radom J. Phys. Chem. A 106 2002 7927-7936
32. V. Guner K.S. Khuong A.G. Leach P.S. Lee M.D. Bartberger K.N. Houk J. Phys. Chem. A 107 2003 11445-11459
33. K.T. Kuwata A.S. Hasson R.V. Dickinson E.B. Peterson L.C. Valin J. Phys. Chem. A 109 2005 2514-2524
34. A.S. Hasson M.Y. Chung K.T. Kuwata A.D. Converse D. Krohn S.E. Paulson J. Phys. Chem. A 107 2003 6176-6182
35. A. Dybala-Defratyka P. Paneth J. Pu D.G. Truhlar J. Phys. Chem. A 108 2004 2475-2486
36. M.L. Coote G.P.F. Wood L. Radom J. Phys. Chem. A 106 2002 12124-12138
37. G.P.F. Wood D.J. Henry L. Radom J. Phys. Chem. A 107 2003 7985-7990
38. T.I. Solling D.M. Smith L. Radom M.A. Freitag M.S. Gordon J. Chem. Phys. 115 2001 8758-8772
39. A.E. Reed R.B. Weinstock F. Weinhold J. Chem. Phys. 83 1985 735-746
40. J.R. Barker Int. J. Chem. Kinet. 33 2001 232-245
41. J.R. Barker MULTIWELL, 1.3.2 2003 University of Michigan Ann Arbor
42. K.T. Kuwata K.L. Templeton A.S. Hasson J. Phys. Chem. A 107 2003 11525-111532
43. K.A. Holbrook M.J. Pilling S.H. Robertson Unimolecular Reactions 1996 Wiley New York
44. J.R. Barker N.F. Ortiz Int. J. Chem. Kinet. 33 2001 246-261
45. FACSIMILE for Windows 3.0, UES Software.
46. A. Padwa J.M. Kassir M.A. Semones M.D. Weingarten J. Org. Chem. 60 1995 53-62
47. I. Erden F.-P. Xu W.-G. Cao Angew. Chem. Int. Ed. Engl. 36 1997 1516-1518
48. J. Barluenga E. Rubio A. Lopez-Pelegrin M. Tomas Angew. Chem. Int. Ed. Engl. 38 1999 1091-1093
49. J.J. Orlando G.S. Tyndall M. Bilde C. Ferronato T.J. Wallington L. Vereecken J. Peeters J. Phys. Chem. A 102 1998
50. L. Vereecken J. Peeters J.J. Orlando G.S. Tyndall C. Ferronato J. Phys. Chem. A 103 1999 4693-4702
51. T.S. Dibble J. Phys. Chem. A 108 2004 2199-2207
52. T.S. Dibble J. Phys. Chem. A 108 2004 2208-2215
53. J.J. Orlando G.S. Tyndall L. Vereecken J. Peeters J. Phys. Chem. A 104 2000 11578-11588
54. I. Bridier B. Veyret R. Lesclaux M.E. Jenkin J. Chem. Soc., Faraday Trans. 89 1993 2993-2997