Kinetics of 1,4-hydrogen migration in the alkyl radical reaction class

Journal of Physical Chemistry A

Volumn 113, Issue 8, 2009, Pages 1564-1573

  Bankiewicz, Barbara ^a   Huynh, Lam K ^b   Ratkiewicz, Artur ^a   Truong, Thanh N ^b  

^a UNIVERSITY OF UTAH   (United States)

^b UNIVERSITY OF BIALYSTOK   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL RADICALS; BARRIER HEIGHTS; CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; CCSD; EXPLICIT RATES; HYDROGEN MIGRATIONS; INTRAMOLECULAR HYDROGEN MIGRATIONS; LINEAR ENERGIES; POTENTIAL-ENERGY SURFACES; REACTION ENERGIES; TEMPERATURE RANGES; TRANSITION-STATE THEORIES;

ALKYLATION; ERROR ANALYSIS; HYDROGEN; POTENTIAL ENERGY; RATE CONSTANTS; SYSTEMATIC ERRORS;

REACTION KINETICS;

EID: 63849087586     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808874j     Document Type: Article

References (45)

1. Benson, S. W. Thermochemical Kinetics, 2nd ed.; Wiley: New York. 1976.
2. Miller, J. A.; Knee, R.; Westbtook, C. K. Annu. Rev. Phys. Chem. 1990, 41, 317.
3. Curran, H. J.; Gaffuri, P.; Pitz, W. J.; K., W. C. Combust. Flame 1998, 114, 149.
4. Curran, H. J.; Gaffuri, P.; Pitz, W. J.; Westbrook, C. K. Combust. Flame 2002, 129, 253.
5. Dobe, S.; Berces, T.; Marta, F. Int. J. Chem. Kinet. 1987, 19.
6. Walker, R. W. Specialis Periodical reports, Reaction Kinetics; The Chemical Society; 1975; Vol. 1.
7. Watkins, K. W. J. Phys. Chem. 1973, 77, 2938.
8. Watkins, K. Can. J. Chem. 1972, 50, 3738.
9. Le Roy, R. J. Phys. Chem. 1980, 84, 3508.
10. Hardwidge, E. A.; Larson, C. W.; Rabinovitch, B. S. J. Am. Chem. Soc. 1970, 92, 3278.
11. Larson, C. W.; Chua, P. T.; Rabinovitch, B. S. J. Phys. Chem. 1972, 76, 2507.
12. Dobe, S.; T., B.; Reti, F.; Marta, P. Int. J. Chem. Kinet. 1987, 19, 895.
13. Marshall, R. M. Int. J. Chem. Kinet. 1990, 22, 935.
14. Tsang, W.; McGivern, W. S.; Manion, J. A. Proc. Combust. Inst. 2009; doi:10.1016/j.proci.2008.05.048.
15. Tsang, W.; Bedanov, V.; Zachariah, M. R. Beri. Bunsen-Ges. 1997, 101, 491.
16. Tsang, W.; Walker, J. A.; Manion, J. A. Proc. Combust. Inst. 2007, 31, 141.
17. Tsang, W.; A.A., I.; Manion, J. A. Multi-channel Decomposition of Heptyl Radicals. Proceedings of the Third Joint Meeting of the U.S. Sections of the Combustion Institute, Chicago, IL, 2003.
18. McGivern, W. S.; Awan, I. A.; Tsang, W.; Manion, J. A., 2008.
19. Viskolcz, B.; Lendvay, G.; Kortvelyesi, T.; Seres, L. J. Am. Chem. Soc. 1996, 118, 3006.
20. Viskolcz, B.; Lendvay, G.; Seres, L. J. Phys. Chem. A 1997, 101, 7119.
21. Matheu, D. M.; Green, W. H.; Grenda, J. M. Int. J. Chem. Kinet. 2003, 35, 95.
22. Truong, T. N. J. Chem. Phys. 2000, 113, 4957.
23. Kungwan, N.; Truong, T. N. J. Phys. Chem. A 2006, 109, 7742.
24. Zhang, S.; Truong, T. N. J. Phys. Chem. A 2003, 107, 1138.
25. Huynh, L. K.; Ratkiewicz, A.; Truong, T. N. J. Phys. Chem. A 2006, 110, 473.
26. Huynh, L. K.; Zhang, S.; Truong, T. N. Combust. Flame 2008, 152, 177.
27. Huynh, L. K.; Barriger, K.; Violi, A. J. Phys. Chem A 2008, 112, 1436.
28. Truong, T. N.; Duncan, W. T.; Tirtowidjojo, M. Phys. Chem. Chem. Phys. 1999, 1, 1061.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.;, Jr.; 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, Revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
30. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
31. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
32. Truong, T. N.; Duncan, W. J. Chem. Phys. 1994, 101, 7408.
33. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
34. Huynh, L. K.; Panasewicz, S.; Ratkiewicz, A.; TN, T. J. Phys. Chem. A 2007, 111, 2035.
35. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
36. Duncan, W. T.; Bell, R. L.; Truong, T. N. J. Comput. Chem. 1998, 19, 1039.
37. Truong, T. N., CSEO.
38. Ayala, P. Y.; Schlegel, H. B. J. Chem. Phys. 1998, 108, 2314.
39. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1996, 104, 2598.
40. NIST. Kinetic Database; http://kinetics.nist.gov/.
41. Evans, M. G.; Polanyi, M. Proc. R. Soc. 1936, 154, 133.
42. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1936, 32, 1333.
43. Polanyi, J. C. Acc. Chem. Res. 1972, 5, 161.
44. Yamauchi, N.; Miyoshi, A.; Kosaka, K.; Koshi, M.; Matsui, H. J. Phys. Chem. A 1999, 103, 2723.
45. Truong, T. N.; Maity, D. K.; Truong, T.-T. T. J. Chem. Phys. 2000, 112, 24.