Theoretical determinations of the ambient conformational distribution and unimolecular decomposition of n-propylperoxy radical

Journal of Physical Chemistry A

Volumn 109, Issue 16, 2005, Pages 3637-3646

  Merle, John K ^a   Hayes, Carrigan J ^a   Zalyubovsky, Sergey J ^a   Glover, Brent G ^a   Miller, Terry A ^a   Hadad, Christopher M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL RADICALS; CONFORMATIONAL DISTRIBUTION; UNIMOLECULAR DECOMPOSITION;

ADDITION REACTIONS; COMBUSTION; CONFORMATIONS; DECOMPOSITION; FREE RADICALS; HYDROGEN BONDS; REACTION KINETICS;

ORGANIC COMPOUNDS;

EID: 18444373248     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050444n     Document Type: Article

References (53)

1. Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications: Academic Press: San Diego, CA, 2000.
2. Wallington, T. J.; Dagaut, P.; Kurylo, M. Chem. Rev. 1992, 92, 667-710.
3. Compton, R. G.; Hancock, G. Comprehensive Chemical Kinetics, Low-Temperature Combustion and Autoignition; Pilling, M. J., Ed.; Elsevier: Amsterdam, 1997; Vol. 35.
4. Glassman, I. Combustion; Academic Press: San Diego, CA, 1996.
5. Bozzelli, J. W.; Pitz, W. J. Twenty-Fifth Symposium (International) an Combustion; The Combustion Institute: Pittsburgh. PA, 1994: pp 783-791.
6. Bozzelli, J. W.; Sheng, C. J. Phys. Chem. A 2002, 106, 1113-1121.
7. Wagner, A. F.; Slagle, I. R.; Sarzynski, D.; Gutman, D. J. Phys. Chem. 1990, 94, 1853.
8. Kaiser, E. W.; Wallington, T. J.; Andino, J. M. Chem. Phys. Lett. 1990, 168, 309.
9. Kaiser, E. W.; Rimai, L.: Wallington, T. J. J. Phys. Chem. 1989, 93, 4094.
10. Kaiser, E. W.; Lorkovic, I. M.; Wallington, T. J. J. Phys. Chem. 1990, 94, 3352.
11. Dobis, O.; Benson, S. W. J. Am. Chem. Soc. 1993, 115, 8798.
12. Kaiser, E. W. J. Phys. Chem. A 2002, 106, 1256.
13. Kaiser, E. W. J. Phys. Chem. 1995, 99, 707.
14. Clifford, E. P.; Farrell, J. T.; DeSain, J. D.; Taatjes. C. A. J. Phys. Chem. A 2000, 104, 11549.
15. Bozzelli, J. W.; Dean, A. M. J. Phys. Chem. 1990, 94, 3313.
16. Quelch, G. E.; Gallo, M. M.; Schaefer, H. F., in. J. Am. Chem. Soc. 1992, 114, 8239.
17. Quelch, G. E.; Gallo, M. M.; Shen, M.; Xie, Y.; Schaefer, H. F., III.; Muncrief, D. J. Am. Chem. Soc. 1994, 116, 4953.
18. Ignatyev, I. S.; Xie, Y.; Allen, W. D.; Schaefer, H. F., III. J. Chem. Phys. 1997, 107, 141.
19. Stark, M. S. J. Am. Chem. Soc. 2000, 122, 4162.
20. Chen, C.-J.: Bozzelli, J. W. J. Phys. Chem. A 2000, 104, 4997.
21. Rienstra-Kiracofe, J. C.; Allen, W. D.: Schaefer, H. F., III. J. Phys. Chem. A 2000, 104, 9823.
22. Miller, J. A.; Klippenstein, S. J.; Robertson, S. H. Proc. Combust. Inst. 2000, 28, 1479.
23. Miller, J. A.; Klippenstein, S. J. Int. J. Chem. Kinet. 2001, 33, 654.
24. Bozzelli, J. W.; Sheng, C. J. Phys. Chem. A 2002, 106, 1113.
25. Sheng, C. Y.; Bozzelli, J. W.; Dean, A. M.; Chang, A. Y. J. Phys. Chem. A 2002, 106, 7276.
26. Ruiz, R. P.; Bayes, K. D. J. Phys. Chem. 1984, 88, 2592-2595.
27. Slagle, I. R.; Park, J.; Gutman, D. Twentieth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1984; pp 733-741.
28. Kaiser, E. W.; Wallington, T. J. J. Phys. Chem. 1996, 100, 18770-18774.
29. DeSain, J. D.; Clifford. E. P.; Taatjes, C. A. J. Phys. Chem. A 2001, 105, 3205-3213.
30. (a) DeSain, J. D.; Klippenstein. S. J.; Miller, J. A.; Taatjes, C. A. J. Phys. Chem. A 2003, 107, 4415-4427.
31. (b) DeSain, J. D.; Klippenstein, S. J.; Miller, J. A.; Taatjes, C. A. J. Phys. Chem. A 2004, 108, 7127-7128.
32. DeSain, J. D.; Taatjes, C. A.; Miller, J. A.; Klippenstein, S. J.; Hahn, D. K. Faraday Discuss. 2001, 119, 101-120.
33. Naik, C.; Carstensen, H.-H.; Dean, A. M. Proceedings of the Third Joint Meeting of the U.S. Sections of the Combustion Institute, Chicago, IL, 2003.
34. Chan, C.-J.; Hamilton, I. P.; Pritchard, H. O. Faraday Trans. 1998, 94, 2303-2306.
35. Chan, C.-J.; Hamilton, I. P.; Pritchard, H. O. Phys. Chem. Chem. Phys. 1999, 1, 3715-3719.
36. Zalyubovsky, S. J.; Glover, B. G.; Miller, T. A.; Hayes, C. J.; Merle, J. K.; Hadad, C. M. J. Phys. Chem. A 2005, 109, 1308-1315.
37. 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.; Pettersson, 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.; Ochturski, J. W.; Ayala, P. Y.; Morokumu, 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.; Lui, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. I.; 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.04; Gaussian, Inc.; Pittsburgh, PA, 2003.
38. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
39. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1998, 37, 785-789.
40. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
41. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822-2827.
42. (a) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
43. (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
44. Scott, A. P.; Radom, L. J. Phys. Chem. 1996,100, 16502-16513.
45. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2001, 105, 2936-2941.
46. Knyazev, V. D.; Slagle, I. R. J. Phys. Chem. A 1998, 102, 1770-1778.
47. Please note that the collaborating authors use a naming convention utilizing all upper case letters as opposed to alternating upper and lower case letters. Furthermore, in ref 35 the naming order started at the terminal methyl carbon as opposed to the terminal peroxy oxygen.
48. Zalybovsky, S. J.; Tarczay, G.; Miller, T. A. Chem. Phys. Lett., submitted.
49. Viskolcz, B.; Lendvay, G.; Körtvélyesi, T.; Seres, L. J. Am. Chem. Soc. 1996, 118, 3006-3009.
50. Lendvzy, G.; Viskolcz, B. J. Phys. Chtm. A 1998, 102, 10777-10786.
51. elim), TS(1,4), and TS(1,5), respectively.
52. Green, W. H.; Wijaya, C. D.; Yelvington, P. E.; Sumathi, R. Mol. Phys. 2004, 102, 371-380.
53. The calculations were performed using software provided via personal communication by Dr. Timothy A. Barckhotz, ExxonMobil Research and Engineering Company, Annandale, NJ.