Kinetics of the hydrogen abstraction R-OH + H → R•-OH + H2 reaction class: An application of the reaction class transition state theory

International Journal of Chemical Kinetics

Volumn 43, Issue 2, 2011, Pages 78-98

  Ratkiewicz, Artur ^a   Bieniewska, Justyna ^a   Truong, Thanh N ^b  

^a UNIVERSITY OF BIALYSTOK   (Poland)

^b UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; BRANCHING RATIO; COMBUSTION MODELING; HYDROGEN ABSTRACTION; HYDROGEN ABSTRACTION REACTION; LINEAR ENERGY; LOW-TEMPERATURE REGIME; REACTION ENERGY; THERMAL RATE CONSTANT; TRAINING SETS; TRANSITION STATE THEORIES;

ABSTRACTING; ERROR ANALYSIS; HYDROGEN; SYSTEMATIC ERRORS;

RATE CONSTANTS;

EID: 78650603485     PISSN: 05388066     EISSN: 10974601     Source Type: Journal    
DOI: 10.1002/kin.20531     Document Type: Article

References (39)

1. Miyamoto, N., Ogawa, H., Nurun, N. M., Obata, K., Arima, T., SAE Publication SAE 980506, 1998.
2. Moss, J. T., Berkowitz, A. M., Oehlschlaeger, M. A., Biet, J., Warth, V., Glaude, P. A., Battin-Leclerc, F., J Phys Chem A 2008, 112, 10843-10855.
3. Sarathy, S. M., Thomson, M. J., Togbé, C., Dagaut, P., Halter, F., Mounaim-Rousselle, C., Combust Flame 2009, 156, 852-864.
4. Bhattacharya, T. K., Chatterjee, S., Mishra, T. N., Appl Eng Agric 2004, 20, 253-257.
5. McEnally, C. S., Pfefferle, L. D., Proc Combust Inst 2005, 30, 1363-1370.
6. Walker, R. W., Reaction Kinetics. In The Chemical Society, Ed., Specialist Periodical Report (1), 161-211; London, 1975.
7. Park, J., Xu, Z. F., Lin, M. C., J Chem Phys 2003, 118, 9990-9996.
8. Carvalho, E. V. F., Barauna, A. N., Machado, F. B. C., Roberto-Neto, O., Chem Phys Lett 2008, 463, 33-37.
9. Lendvay, G., Berces, T., Marta, F., J Phys Chem A 1997, 101, 1588-1594.
10. Leplat, N., Seydi, A., Vandooren, J., Combust Sci Technol 2008, 180, 519-532.
11. Jodkowski, J. T., Rayez, M. T., Rayez, J. C., Berces., T., Dobe, S., J Phys Chem A 1999, 103, 3750-3765.
12. Kerkeni, B., Clary, D. C., Phys Chem Chem Phys 2006, 8, 917-925.
13. Xu, Z. F., Park, J., Lin, M. C., J Chem Phys 2004, 120, 6593-6598.
14. Pu, J., Truhlar, D. G., J Phys Chem A 2005, 109, 773-778.
15. Park, J., Zhu, R. S., Lin, M. C., J Chem Phys 2002, 117, 3224-3231.
16. Manion, J. A., Huie, R. E., Levin, R. D., Burgess Jr., D. R., Orkin, V. L., Tsang, W., McGivern, W. S., Hudgens, J. W., Knyazev, V. D., Atkinson, D. B., Chai, E., Tereza, A. M., Lin, C. Y., Allison, T. C., Mallard, W. G., Westley, F., Herron, J. T., Hampson, R. F., Frizzell, D. H., NIST Chemical Kinetics Database, NIST Standard Reference Database 17, Version 7.0 (Web Version), Release 1.4.3, Data version 2008.12, National Institute of Standards and Technology, Gaithersburg, MD. Web address: http://kinetics.nist.gov/. Accessed June 20, 2010.
17. Zhang, S., Truong, T. N., J Phys Chem A 2003, 107, 1138-1147.
18. Violi, A., Truong, T. N., Sarofim, A. F., J Phys Chem A 2004, 108, 4846-4852.
19. Kungwan, N., Truong, T. N., J Phys Chem A 2005, 109, 7742-7750.
20. Huynh, L. K., Ratkiewicz, A., Truong, T. N., J Phys Chem A 2006, 110, 473-484.
21. Huynh, L. K., Panasewicz, S., Ratkiewicz, A., Truong, T. N., J Phys Chem A 2007, 111, 2035-2252.
22. Bankiewicz, B., Huynh, L. K., Ratkiewicz, A., Truong, T. N., J Phys Chem A 2009, 113, 1564-1573.
23. Ratkiewicz, A., Truong, T. N., Int J Chem Kinet 2010, 42, 414-429.
24. Truong, T. N., J Chem Phys 2000, 113, 4957-4964.
25. Pollak, E., Pechukas, P. J., J Am Chem Soc 1978, 100, 2992-2996.
26. Fernandez-Ramos, A., Ellingson, B. A., Meana-Pañeda, R., Marques, J. M. C., Truhlar, D. G., Theor Chem Acc 2007, 118, 813-826.
27. Evans, M. G., Polanyi, N. P., Trans Faraday Soc 1936, 32, 1333-1360.
28. 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., 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.
29. Becke, A. D., J Chem Phys 1993, 98, 1372-1377.
30. Lee, C., Yang, W., Parr, R. G., Phys Rev B 1988, 37, 785-789.
31. Ochterski, J. W., Petersson, G. A., Montgomery, J. A., Jr., J Chem Phys 1996, 104, 2598-2619.
32. Truong, T. N., www.cseo.net. Accessed June 2010.
33. Ayala, P. Y., Schlegel, H. B., J Chem Phys 1998, 108, 2314-2325.
34. Muszyńska, M., Ratkiewicz, A., Huynh, L. K., Truong, T. N., J Phys Chem A 2009 113, 8327-8336.
35. Huynh, L. K., Zhang, S., Truong, T. N., Combust Flame 2008, 152, 177-185.
36. Fernandez-Ramos, A., Miller, J. A., Klippenstein, S. J., Truhlar, D. G., Chem Rev 2006, 106, 4518-4584.
37. Fernandez-Ramos, A., Ellingson, B. A., Garret, B. C., Truhlar, D. G., Rev Comput Chem 2007, 23, 125-232.
38. Bansal, K. M., Freeman, G. R., J Am Chem Soc 1968, 90, 7183-7189.
39. Oganesyan, K. T., Nalbandyan, A. B., Izv Akad Nauk Arm SSR Khim Nauk 1965, 18, 237-243.