Kinetics of enol formation from reaction of OH with propene

Journal of Physical Chemistry A

Volumn 113, Issue 13, 2009, Pages 3177-3185

  Huynh, Lam K ^a,e   Zhang, Hongzhi R ^b   Zhang, Shaowen ^c   Eddings, Eric ^b   Sarofim, Adel ^b   Law, Matthew E ^d   Westmoreland, Phillip R ^d   Truong, Thanh N ^a  

^a UNIVERSITY OF UTAH   (United States)

^b Department of Electrical and Computer Engineering   (United States)

^c BEIJING INSTITUTE OF TECHNOLOGY   (China)

^d University of Massachusetts   (United States)

^e Department of Geology and Geological Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BRANCHING RATIOS; CCSD; DOMINANT PATHWAYS; EXPERIMENTAL DATUM; EXTENDED MODELS; HYDROGEN ABSTRACTIONS; MASTER EQUATIONS; PRE-MIXED FLAMES; PRODUCT CHANNELS; TEMPERATURE RANGES;

ADDITION REACTIONS; ETHYLENE; HYDROGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS; SURFACE REACTIONS;

PROPYLENE;

ALCOHOL; ALKENE; ALLYL ALCOHOL; DRUG DERIVATIVE; HYDROXYL RADICAL; PROPANOL; PROPYLENE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; KINETICS;

ALKENES; COMPUTER SIMULATION; ELECTRONS; ETHANOL; HYDROXYL RADICAL; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROPANOLS;

EID: 63849260429     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808050j     Document Type: Article

References (47)

1. Benioff, M. R.; Lazowska, E. D.; Bajcsy, R.; Hannigan, W. J.; Jr., J. C. B.; Javitt, J. C; Celis, P.; Klavans, J. L.; Evans, P. T.; Leighton, F. T.; Fernandez, M. A.; Fiallo, L. E.; Mortazavian, H.; Griffiths, J.-M.; Mott, R. D.; Neupert, P. M.; Noam, E. M.; Patterson, D. A.; Quintanilla, A. G.; Reed, D. A.; Spafford, E. H.; Staelin, D. H.; Tippett, P. S.; Yang, G.; Reed, D. A.; Bajcsy, R.; Fernandez, M. A.; Griffiths, J.-M.; Mott, R. D.; Dongarra, J.; Johnson, C. R. Report to the President - Computational Science: Ensuring America's Competitiveness, 2005.
2. Miller, J. A.; Pilling, M. J.; Troe, J. Proc. Combust. Inst. 2005, 30, 43.
3. Naidja, A.; Krishna, C. R.; Butcher, T.; Mahajan, D. Prog. Energy Combust. Sci. 2003, 29, 155.
4. Walters, K. M.; Dean, A. M.; Zhua, H.; Kee, R. J. J. Power Sources 2003, 123, 182.
5. Sullivan, P. A.; Ploeger, J. M.; green, W. H.; Tester, J. W. Phys. Chem. Chem. Phys. 2004, 6, 4310.
6. Ricca, A.; Bauschlicher, C. W., Jr.; Bakes, E. L. O. Icarus 2001, 154, 516.
7. Taatjes, C. A.; Hansen, N.; Mcllroy, A.; Miller, J. A.; Senosiain, J. P.; Klippenstein, S. J.; Qi, F.; Sheng, L.; Zhang, Y.; Cool, T. A.; Wang, J.; Westmoreland, P. R.; Law, M. E.; Kasper, T.; Kohse-Hoinghaus, K. Science 2005, 308, 1887.
8. Taatjes, C. A.; Hansen, N.; Miller, J. A.; Cool, T. A.; Wang, J.; Westmoreland, P. R.; Law, M. E.; Kasper, T.; Kohse-Hoinghaus, K. J. Phys. Chem. A 2006, 110, 3254.
9. Senosiain, J. P.; Klippenstein, S. J.; Miller, J. A. J. Phys. Chem. A 2006, 110, 6960.
10. Miller, J. A.; Klippenstein, S. J. J. Phys. Chem. A 2006,110, 10528.
11. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions; Wiley: New York, 1996.
12. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell: Oxford, 1990.
13. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
14. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
15. Gonzalez, C; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
17. Lee, C; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
18. Truong, T. N. J. Chem. Phys. 1994, 100, 14.
19. Truong, T. N.; Duncan, W. J. Chem. Phys. 1994, 101, 7408.
20. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
21. Szori, M.; Fittschen, C; Csizmadia, I. G.; Viskolcz, B. J. Chem. Theory Comput. 2006, 2, 1575.
22. Zhang, Q.; Bell, R.; Truong, T. N. J. Phys. Chem. 1995, 99, 592.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr.;, T. V.; 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.: Wallingford, CT, 2003.
24. Miller, J. A.; Klippenstein, S. J.; Robertson, S. H. J. Phys. Chem. A 2000, 104, 7525.
25. Huynh, L. K.; Zhang, S.; Kungwan, N.; Truong, T. N. In preparation.
26. Troe, J. J. Chem. Phys. 1977, 66, 4745.
27. Reid, R. C.; Prausnitz, J. M.; Sherwood, T. K. The Properties of Gases and Liquids, 3rd ed.; McGraw-Hill: New York, 1977.
28. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
29. Law, M. E.; Westmoreland, P. R.; Cool, T. A.; Wang, J.; Taatjes, C. A.; Hansen, N.; Kasper, T. Proc. 4th Joint Meeting of the US Sections of the Combustion Institute 2005.
30. Miller, J. A.; Chandler, D. W. J. Chem. Phys. 1986, 85, 4502.
31. Chandler, D. W.; Millam, J. M. J. Chem. Phys. 1984, 81, 445.
32. Miller, J. A.; Klippenstein, S. J. J. Phys. Chem. A 2001,105, 7254.
33. Curran, H. J.; Gaffuri, P.; Pitz, W. J.; Westbrook, C. K. Combust. Flame 2002, 129, 253.
34. Greenwald, E. E.; Park, J.; Anderson, K. C; Kim, H.; Reich, B. J. E.; Miller, S. A.; Zhang, R.; North, S. W. J. Phys. Chem. A 2005, 109, 7915.
35. Glasstone, S.; Laidler, K. J.; Eyring, H. The Theory of Rate Processes; McGraw-Hill: New York, 1941.
36. Miller, W. H. J. Am. Chem. Soc. 1979, 101, 6810.
37. Truong, T. N.; Nayak, M.; Huynh, H. H.; Cook, T.; Mahajan, P.; Tran, L.-T. T.; Bharath, J.; Jain, S.; Pham, H. B.; Boonyasiriwat, C; Nguyen, N.; Andersen, E.; Kim, Y.; Choe, S.; Choi, J.; Cheatham, T. E., III.; Facelli, J. C. J. Chem. Inf. Model. 2006, 46, 971.
38. Kee, R. J.; Rupley, F. M.; Miller, J. A.; Coltrin, M. E.; Grcar, J. F.; Meeks, E.; Moffat, H. K.; Lutz, A. E. Dixon-Lewis, G.; Smooke, M. D.; Warnatz, J.; Evans, G. H.; Larson, R. S.; Mitchell, R. E.; Petzold, L. R.; Reynolds, W. C; Caracotsios, M.; Stewart, W. E.; Glarborg, P.; Wang, C; Adigun, O.; Houf, W. G.; Chou, C. P.; Miller, S. F.; Ho, P.; Yang, D. J., Chemkin Collection, Release 4.0; Reaction Design, Inc.: San Diego, CA, 2004.
39. Zhang, H. R.; Eddings, E. G.; Sarofim, A. F. Combust. Sci. Technol. 2007, 179, 61.
40. Zhang, H. R.; Huynh, L. K.; Kungwan, N.; Yang, Z.; Zhang, S. J. Phys. Chem. A 2007, 111, 4102.
41. Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
42. Hoyermann, K.; Sievert, R. Ber. Bunsen-Ges. Phys. Chem. 1979, 83, 933.
43. Smith, G. P.; Fairchild, P. W.; Jeffries, J. B.; Crosley, D. R. J. Phys. Chem. 1985, 89, 1269.
44. Tully, F. P.; Goldsmith, J. E. M. Chem. Phys. Lett. 1985, 116, 345.
45. Bott, J. F.; Cohen, N. Int. J. Chem. Kinet. 1991, 23, 1075.
46. Yetter, R. A.; Dryer, F. L. Proc. Combust. Inst. 1992, 24, 757.
47. Warnatz, J. Rate coefficients in the C/H/O system. In Combustion Chemistry;. Gardiner, W. C, Jr., Ed.; Springer-Verlag: New York, 1984.