Theoretical studies on the mechanisms and dynamics of OH radicals with CH2FCF2OCHF2and CH2FOCH2F

Journal of Physical Chemistry A

Volumn 114, Issue 34, 2010, Pages 9057-9068

  Song, Guicai ^a   Jia, Xiujuan ^a   Gao, Yang ^a   Luo, Jie ^a   Yu, Yanbo ^a   Wang, Rongshun ^a   Pan, Xiumei ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ARRHENIUS EXPRESSIONS; CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; DISPLACEMENT PROCESS; ENERGY PROFILE; ENTHALPIES OF FORMATION; EXPERIMENTAL DATA; HYDROGEN ABSTRACTION; ISODESMIC REACTIONS; MINIMUM ENERGY PATHS; MULTICHANNEL REACTIONS; OH RADICAL; SINGLE-POINT ENERGY; SMALL-CURVATURE TUNNELING; TEMPERATURE RANGE; THEORETICAL STUDY; THERMODYNAMICS PROPERTY;

ABSTRACTING; ELECTRONIC STATES; FREE RADICALS; HYDROGEN; RATE CONSTANTS; REACTION KINETICS; THERMODYNAMICS;

DYNAMICS;

EID: 78649281600     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102421g     Document Type: Article

References (43)

1. Sekiya, A.; Misaki, S. J. Fluorine Chem. 2000, 101, 215.
2. Sekiya, A.; Misaki, S. Chemtech. 1996, 26, 44.
3. Nathan, O.; Sellevag, S. R.; Nielsen, C. J. Environ. Sci. Technol. 2004, 38, 5567.
4. Jia, X. J.; Liu, Y. J.; Sun, J. Y.; Sun, H.; Su, Z. M.; Pan, X. M.; Wang, R. S. J. Phys. Chem. A 2010, 114, 417.
5. Warnatz, J. In Combustion Chemistry; Gardiner, W. C.; Jr., Ed.; Springer-Verlag: New York, 1984.
6. Finlayson-Pitts, B. J.; Jr.; Pitts, J. N. Atmospheric Chemistry; Wiley: New York, 1986.
7. Chen, L.; Kutsuna, S.; Tokuhashi, K.; Sekiya, A.; Takeuchi, K.; Ibusuki, T. Int. J. Chem. Kinet. 2003, 35, 239.
8. Goto, M.; Kawasaki, M.; Wallington, T. J.; Hurley, M. D.; Sharratt, A. P. Int. J. Chem. Kinet. 2002, 34, 139.
9. Chandra, A. K.; Uchimaru, T.; Urata, S.; Sugie, M.; Sekiya, A. Int. J. Chem. Kinet. 2003, 35, 130.
10. Truhlar, D. G. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D., Ed.; Kluwer Dordrecht: The Netherlands, 1995; p 229.
11. Hu, W. P.; Truhlar, D. G. J. Am. Chem. Soc. 1996, 118, 860.
12. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. A 1996, 100, 12771.
13. Truhlar, D. G.; Garrett, B. C. Acc. Chem. Res. 1980, 13, 440.
14. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In The Theory of Chemical Reaction Dynamics, Vol. 4; Baer, M., Ed.; CRC: Boca Raton, FL, 1985; p 1965.
15. Chuang, Y. Y.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. 1999, 103, 1140.
16. 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.; Bakken, V.; 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
17. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
18. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1998, 37, 785.
19. Yang, L.; Liu, J. Y.; Wan, S. Q.; Li, Z. S. J. Comput. Chem. 2009, 30, 565.
20. Tang, Y. Z.; Pan, Y. R.; Sun, J. Y.; Sun, H.; Wang, R. S. Chem. Phys. 2008, 344, 221.
21. Lee, E. P. F.; Dyke, J. M.; Chow, W.-K.; Chau, F.-T.; Mok, D. K. W. J. Comput. Chem. 2007, 28, 1582.
22. Wu, J. Y.; Liu, J. Y.; Li, Z. S.; Sun, C. C. Chem. Phys. Chem. 2004, 5, 1336.
23. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 1643.
24. Fast, P. L.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 6111.
25. Good, D. A.; Francisco, J. S. J. Phys. Chem. A 1998, 102, 7143.
26. Yang, L.; Liu, J. Y.; Li, Z. S. J. Chem. Theory. Comput. 2008, 4, 1073.
27. Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Villa, J.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Melissas, V. S.; Lynch, B. J.; Rossi, I.; Coitino, E. L.; Ramos, A. F.; Pu, J.; Albu, T. V. Polyrate, version 9.1; University of Minnesota: Minneapolis, MN, 2002.
28. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 1593.
29. Garrett, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1979, 101, 4534.
30. Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J. Phys. Chem. 1980, 84, 1730.
31. Lu, D. H.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y. P.; Grarrett, B. C.; Steckler, R.; Issacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235.
32. Liu, Y. P.; Lynch, G. C.; Truong, T. N.; Lu, D. H.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 2408.
33. Chuang, Y. Y.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 1221.
34. Truhlar, D. G. J. Comput. Chem. 1991, 12, 266.
35. Lide, D. R. CRC Handbook of Chemistry and Physics, 80th ed.; CRC Press: New York, 1999.
36. Ulic, S. E.; Oberhammer, H. J. Phys. Chem. A 2004, 108, 1844.
37. Fisher, H.; Radom, L. Angew. Chem. 2001, 113, 1380.
38. Sun, H.; Gong, H. W.; Pan, X. M.; Hao, L. Z.; Sun, C. C.; Wang, R. S.; Huang, X. R. J. Phys. Chem. A 2009, 113, 5951.
39. Nam, P. C.; Nguyen, M. T.; The're'se, Z. H. J. Mol. Struct: THEOCHEM 2007, 821, 71.
40. Shimanouchi, T. Tables of Molecular Vibrational Frequencies Consolidated; National Bureau of Standards, U.S. Government Printing Office: Washington, DC, 1972.
41. Kondo, S.; Takahashi, A.; Tokuhashi, K.; Sekiya, A.; Yamada, Y.; Saito, K. J. Fluorine Chem. 2002, 117, 47.
42. Lazarou, Y. G.; Papagiannakopoulos, P. Chem. Phys. Lett. 1999, 301, 19.
43. Papadimitriou, V. C.; Kambanis, K. G.; Lazarou, Y. G.; Papagiannakopoulos, P. J. Phys. Chem. A 2004, 108, 2666.