Experimental and theoretical studies of the phenyl radical reaction with propene

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8729-8735

  Park, J ^a   Nam, G J ^a,b   Tokmakov, I V ^a,c   Lin, M C ^a  

^a EMORY UNIVERSITY   (United States)

^b Institute for Advanced Engineering (IAE)   (South Korea)

^c UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAVITY RING-DOWN SPECTROMETRY (CRDS); CRDS MEASUREMENTS; REACTION BARRIERS; TRANSITION STATE THEORY (TST);

BENZENE; CARBON; PRESSURE EFFECTS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; REACTION KINETICS; SPECTROMETERS;

PROPYLENE;

EID: 33746908520     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062413d     Document Type: Article

References (45)

1. Frenklach, M. Phys. Chem. Chem. Phys. 2002, 4, 2028-2037.
2. Richter, H.; Howard, J. B. Prog. Energy Combust. Sci. 2000, 26, 565-608.
3. Lindstedt, P.; Maurice, L.; Meyer, M. Faraday Discuss. 2001, 119, 409-432.
4. Miller, J. A.; Pilling, M. J.; Troe, J. Proc. Combust. Inst. 2005, 30, 43-88.
5. Frenklach, M.; Feigelson, E. D. Astrophys. J. 1989, 341, 372.
6. Kaiser, R. I. Chem. Rev. 2002, 102, 1309.
7. Yu, T.; Lin, M. C. J. Phys. Chem. 1994, 98, 2105.
8. Yu, T.; Lin, M. C. J. Am. Chem. Soc. 1994, 116, 9571.
9. Tokmakov, I. V.; Lin, M. C. J. Am. Chem. Soc. 2003, 125, 11397-11408.
10. Tokmakov, I. V.; Lin, M. C. J. Phys. Chem. A 2004, 108, 9697-9714.
11. Tokmakov, I. V.; Park, J.; Lin, M. C. ChemPhysChem 2005, 6(10), 2075-2085.
12. Kaiser, R. I.; Asvany, O.; Lee, Y. T.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F., III. J. Chem. Phys. 2000, 112, 4994-5001.
13. Vereecken, L.; Peelers, J.; Bettinger, H. F.; Kaiser, R. I.; Schleyer, P. v. R.; Schaefer, H. F., III. J. Am. Chem. Soc. 2002, 124, 2781-2789.
14. Vereecken, L.; Bittinger, H. F.; Peelers, J. Phys. Chem. Chem. Phys. 2002, 4, 2019-2027.
15. Hefter, H. J.; Hecht, T. A.; Hammond, G. S. J. Am. Chem. Soc. 1972, 94, 2793-2797.
16. Porter, G.; Ward, B. Proc. R. Soc. London, Ser. A 1965, 287, 457.
17. Tonokura, K.; Norikane, Y.; Koshi, M.; Nakano, Y.; Nakamichi, S.; Goto, M.; Hashimoto, S.; Kawasaki, M.; Sulbaek Andersen, M. P.; Hurley, M. D.; Wallington, T. J. J. Phys. Chem. A 2002, 106, 5908.
18. Tokmakov, I. V.; Park, J.; Gheyas, S.; Lin, M. C. J. Phys. Chem. A 1999, 103, 3636-3645.
19. NIST Standard Reference Database, 17-2Q98.
20. Lutz, A. E.; Kee, R. J.; Miller, J. A. SENKIN: A FORTRAN Program for Predicting Homogeneous Gas-Phase Chemical Kinetics with Sensitivity Analysis; Report No. SAND87-8248; Sandia National Laboratories: Albuquerque, NM, 1988.
21. 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.; Kiene, 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.; Martín, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, P.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
22. Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J. MOLPRO, version 2002.6; University of Birmingham: Birmingham, UK, 2003.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
25. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
26. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
27. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
28. (a) Csaszar, P.; Pulay, P. J. Mol. Struct. (THEOCHEM) 1984, 114, 31.
29. (b) Farkas, O.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 10806.
30. (a) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154-2161.
31. (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523-5527.
32. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
33. (a) Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 1993, 99, 5219-5227 and refs therein.
34. (b) Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 2000, 112, 3106-7.
35. (c) Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
36. Chen, W.; Schlegel, H. B. J. Chem. Phys. 1994, 101, 5957-5968.
37. Knowles, P. J.; Andrews, J. S.; Amos, R. D.; Handy, N. C.; Pople, J. A. Chem. Phys. Lett. 1991, 186, 130.
38. Seetula, J. A. Phys. Chem. Chem. Phys. 1999, 1 (20), 4727-4731.
39. Ervin, K. M.; DeTuri, V. F. J. Phys. Chem. A 2002, 106, 9947.
40. Laidler, K. J. Chemical Kinetics, 3rd ed.; Harper and Row: New York, 1987.
41. Pitzer, K. S. J. Chem. Phys. 1946, 14, 239.
42. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
43. Eckart, C. Phys. Rev. 1930, 35, 1303.
44. Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate, version 1.19; NIST: Gaithersburg, MD, 2002.
45. Forst, W. Unimolecular Reactions: A Concise Introduction; Cambridge University Press: New York, 2003; p 72.