Formation and decomposition of phenylvinylperoxy radicals in the reaction: C6H5C2H2+O2

ChemPhysChem

Volumn 5, Issue 8, 2004, Pages 1231-1234

  Choi, Y M ^a   Park, J ^a   Wang, Liming ^a   Lin, M C ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

Cavity ringdown spectroscopy; Density functional calculations; Kinetics; Radical reactions; Radicals

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENZYME KINETICS;

CAVITY RING-DOWN SPECTROSCOPY; KINETIC DATA; OXIDATION PRODUCTS; RADICAL PATHWAY; RADICAL REACTIONS; RADICALS;

REACTION KINETICS;

BENZENE DERIVATIVE; PEROXY RADICAL; VINYL DERIVATIVE;

ARTICLE; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; CONFORMATION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ISOMERIZATION; MOLECULAR STABILITY; PHOTOLYSIS; PRESSURE; TEMPERATURE DEPENDENCE;

EID: 4544361701     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400087     Document Type: Article

References (30)

1. a) H. Bockhorn, F. Petting, H. W. Wenz, Ber. Bunsen-Ges. 1983, 87, 1067-1073;
2. b) M. Frenklach, D. W. Clary, W. C. Gardiner, Jr., S. E. Stein in Proceedings of the 20th Symposium (International) on Combustion 1984ok, 887-901;
3. c) M. Frenklach, J. Warnatz, Combust. Sci. Technol. 1987, 51, 265-283;
4. d) I. V. Tokmakov, M. C. Lin, J. Am. Chem. Soc. 2003, 125, 11 397-11 408.
5. T. Yu, M. C. Lin, J. Am. Chem. Soc. 1994, 116, 9571-9576.
6. a) I. Classman, Combustion, 2nd ed., Academic Press, New York, 1986;
7. b) H. Bockhorn, Soot Formation in Combustion, Springer-Verlag, New York, 1993;
8. c) D. S. Haynes, Fossil Fuel Combustion, Wiley-Interscience, New York, 1991.
9. A. O'Keefe, D. A. G. Deacon, Rev. Sci. Instrum. 1988, 59, 2544-2551.
10. K. Tokumaru, Chem. Ind. 1969, 297.
11. a) J. Y. Park, M. C. Heaven, D. Gutman, Chem. Phys. Lett. 1984, 104, 469-474;
12. b) I. R. Slagle, J. Y. Park, M. C. Heaven, D. Gutman, J. Am. Chem. Soc. 1984, 106, 4356-4361;
13. c) R. P. Thorn, W. A. Payne, L. J. Stief, J. Phys. Chem. 1996, 100, 13 594-13 602.
14. a) A. M. Mebel, E. W. G. Diau, M. C. Lin, K. Morokuma, J. Am. Chem. Soc 1996, 118, 9759-9771;
15. b) B. K. Carpenter, J. Phys. Chem. 1995, 99, 9801-9810.
16. a) R. Mertens, C. von Sonntag, Angew. Chem. 1994, 106, 1323-1328; Angew. Chem. Int. Ed. Engl. 1994, 33, 1262-1264;
17. a) R. Mertens, C. von Sonntag, Angew. Chem. 1994, 106, 1323-1328; Angew. Chem. Int. Ed. Engl. 1994, 33, 1262-1264;
18. b) X. Fang, R. Mertens, C. von Sonntag, J. Chem. Soc., Perkin Trans. 2 1995, 6, 1033-1036.
19. C. von Sonntag, Chemical Basis of Radiation Biology, Taylor and Francis, London, 1987.
20. a) Gaussian 98 (Revision A.7), 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., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen. M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998;
21. b) The hybrid density functional B3LYP with the split valence basis set 6-31 + G(d) was used to optimize the geometries of the reactants, intermediates, transition states, and products. All the stationary points were identified by the number of imaginary frequencies (NIMG) with NIMG = O for stable species and NIMG = I for transition states, as well as by normal mode analysis.
22. a) R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 1996, 256, 454-464;
23. b) M. E. Casida, C. Jamorski, K. C. Casida, D. R. Salahub, J. Chem. Phys. 1998, 108, 4439-4449;
24. c) R. E. Stratmann, G. E. Scuseria, M. J. Frisch, J. Chem. Phys. 1998, 109, 8218-8224.
25. M. Shahu, C.-H. Yang, C. D. Pibel, A. McIlroy, C. A. Taatjes, J. B. Halpern, J. Chem. Phys. 2002, 116, 8343-8352.
26. a) T. Yu, M. C. Lin, J. Phys. Chem. 1994, 98, 2105-2109;
27. b) K. Tonokura, Y. Norikane, M. Koshi, Y. Nakano, S. Nakamichi, M. Goto, S. Hashimoto, M. Kawasaki, M. P. Andersen Sulbaek, M. D. Hurley, T. J. Wallington, J. Phys. Chem. A 2002, 106, 5908-5917.
28. A. M. Mebel, K. Morokuma, M. C. Lin, J. Chem. Phys. 1995, 103, 7414-7421.
29. 5CHO: -36.8 ± 2.9; HCO: 43.5;
30. b) NIST Chemistry WebBook, NIST Standard Reference Database Number 69 (Eds.: W. G. Mallard, P. J. Linstrom), National Institute of Standards and Technology, Gaithersburg, MD, 2001; http://webbook.nist.gov.