Computational study on OH and Cl initiated oxidation of 2,2,2-trifluoroethyl trifluoroacetate (CF3C(O)OCH2CF 3)

Bulletin of the Korean Chemical Society

Volumn 35, Issue 5, 2014, Pages 1385-1390

  Singh, Hari Ji ^a   Tiwari, Laxmi ^a   Rao, Pradeep Kumar ^a  

^a D D U GORAKHPUR UNIVERSITY   (India)

Author keywords

Atmospheric oxidation; Eckart barrier; G2(MP2); HFEs; TFETFA

Indexed keywords

RATE CONSTANTS;

ATMOSPHERIC OXIDATION; ECKART BARRIER; G2(MP2); HFES; TFETFA;

OXIDATION;

EID: 84901277906     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2014.35.5.1385     Document Type: Article

References (34)

1. Solomon, S. Nature 21990, 6291, 347.
2. Molina, M. J.; Rowland, F. S. Nature 21974, 249, 810.
3. Rowland, F. S.; Molina, M. J. Chem. Eng. News. 1994, 72, 8.
4. Weubbles, D. J. J. Geophys. Res. 1983, 88, 1433.
5. Ravishankara, R. A.; Turnipseed, A. A.; Jensen, N. R.; Barone, S.; Mills, M.; Howard, C. J.; Solomon, S. Science 21994, 263, 71.
6. Imasu, R.; Suga, A.; Matsuno, T. J. Meteorol Soc. Jpn. 1995, 73, 1123.
7. Houghton, J. T. et al. The Scientific Basis, Contribution of Working Group I to the Third Assessment Report of the Intergovernmental Panel on Climate Change, (IPCC), Geneva, 2001.
8. Blanco, M. B.; Bejan, I.; Barnes, I.; Wiesen, P.; Truel, M. Environmental Science & Technology 22010, 44, 2354.
9. Oyaro, N.; Sellevag, S. R.; Nielsen, C. J. Environmental Science & Technology 22004, 38, 5567.
10. Ninomiya, Y.; Kawasaki, M.; Guschin, A.; Molina, L. T.; Molina, M. J.; Wallington, T. J. Environmental Science & Technology 22000, 34, 2973.
11. Christensen, L. K.; Wallington, T. J.; Guschin, A.; Hurley, M. D. J. Phys. Chem. A 21999, 103, 4202.
12. Wallington, T. J.; Schneider, W. F.; Sehested, J.; Bilde, M.; Platz, J.; Nielsen, O. J.; Christensen, L. K.; Molina, M. J.; Molina, L. T.; Wooldridge, P. W. J. Phys. Chem. A 21997, 101, 8264.
13. Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Atmospheric Chemistry; Wiley: New York, 1986.
14. Mellouki, A.; Le Bras, G.; Sidebottom, H. Chemical Review 22003, 103, 5077.
15. Wallington, T. J.; Hurley, M. D.; Fedotov, V.; Morrell, C.; Hancock, G. J. Phys. Chem. A 22002, 106, 8391.
16. Nohara, K.; Toma, M.; Kutsuna, S.; Takeuchi, K.; Ibusuki, T. Environmental Science & Technology 22001, 35, 114.
17. Blanco, M. B.; Teruel, M. A. Atmospheric Environment 22007, 41, 7330.
18. Wallington, T. J.; Guschin, A.; Stein, T. N. N.; Platz, J.; Sehested, J.; Christensen, L. K.; Nielsen, O. J. J. Phys. Chem. A 21998, 102, 11152.
19. Frisch, M. J. et al Gaussian09 (Version C.01), 2010, Gaussian, Inc, Wallingford, CT.
20. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 22004, 108, 6908.
21. Perdew, J. P. Unified theory of exchange and correlation beyond the local density approximation. In: Electronic Structure of Solids, Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 11-20.
22. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
23. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theor. Comput. 2006, 2, 364.
24. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
25. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
26. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
27. Johnston, H. S. Gas Phase Reaction Rate Theory; Ronald Press: New York, 1966; p 362.
28. Eckart, C. Phys. Rev. 1930, 35, 1303.
29. Brown, R. L. J. Res. Natl. Bur. Stand. 1981, 86, 357.
30. Johnston, H. S.; Heicklen, J. J. Phys. Chem. 1962, 66, 532.
31. Chuang, Y. Y.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 1221.
32. Chase, M. W., Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. Phys. Chem. Ref. Data 1985, 14, Suppl 1, 3rd edn.
33. Ogura, T.; Miyoshi, A.; Koshi, M. Phys. Chem. Chem. Phys. 2007, 9, 5133.
34. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database 101, Release 15b, August 2011, Johnson, Russel, D., Ed.; http://cccbdb.nist.gov/.