Mechanistic and kinetics study of the gas phase reactions of methyltrifluoroacetate with OH radical and Cl atom

Molecular Physics

Volumn 111, Issue 7, 2013, Pages 860-867

  Chakrabartty, Arup Kumar ^a   Mishra, Bhupesh Kumar ^a   Bhattacharjee, Debajyoti ^a   Deka, Ramesh Chandra ^a  

^a TEZPUR UNIVERSITY   (India)

Author keywords

Canonical transition state theory; Fluoroesters; G2(MP2); H abstraction; Potential energy surface

Indexed keywords

CANONICAL TRANSITION STATE THEORIES; FLUOROESTERS; G2(MP2); H-ABSTRACTION; MINIMUM ENERGY PATHS; OPTIMIZED GEOMETRIES; SINGLE-POINT ENERGY; THEORETICAL INVESTIGATIONS;

FREE RADICALS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS;

CALCULATIONS;

EID: 84880056861     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.747707     Document Type: Article

References (45)

1. S. Solomon, Nature 347, 6291 (1990).
2. M.J. Molina and F.S. Rowland, Nature 249, 810 (1974).
3. F.S. Rowland and M.J. Molina, Chem. Eng. News 8, 72 (1994).
4. D.J. Weubbles, J. Geophys. Res. 88, 1433 (1983).
5. Scientific Assessment of Stratospheric Ozone, Vol 11, World Meteorological Organization Global Ozone Research and Monitoring Project report No-20 WMO, Geneva, (1989).
6. R.P. Wayne, Chemistry of Atmospheres (Clarendon Press, Oxford, 2001).
7. T.J. Wallington, A. Gushin, T.N.N. Stein, J. Platz, J. Sehested, L.K. Christensen and O.J. Nielsen, J. Phys. Chem. A 102, 1152 (1998).
8. W.T. Tsai, J. Hazard Mater. 119, 69 (2005).
9. A. Sekiya and S. Misaki, J. Fluorine Chem. 101, 215 (2000).
10. H.J. Singh and B.K. Mishra, J. Mol. Model. 16, 1473 (2010).
11. H.J. Singh and B.K. Mishra, J. Mol. Model. 17, 415 (2011).
12. P. Blowers, K.F. Tetrault and Y.T. Morehead, Theor. Chem. Acct. 119, 369 (2008).
13. R.A. Ravishankara, A.A. Turnipseed, N.R. Jensen, S. Barone, M. Mills, C.J. Howark and S. Solomon, Science 263, 71 (1994).
14. C. Granier, K.P. Shine, J.S. Daniel, J.E. Hansen, S. Lal and F. Stordal, Climate effects of ozone and halocarbon changes in scientific Assessment of Ozone Depletion: 1998, Rep. 44, Global Ozone Research and Monitoring Project, World Meteorological Organization, Geneva, Switzerland (1999).
15. D.A. Good and J.S. Francisco, J. Phys. Chem. 102, 1854 (1998).
16. Y. Ninomiya, M. Kawasaki, A. Guschin, L.T. Molina, M.J. Molina and T.J. Wallington, Environ. Sci. Technol. 34, 2973 (2000).
17. L. Chen, S. Kutsuna, K. Nohara, K. Takeuchi and T. Ibusuki, J. Phys. Chem. A 105, 10854 (2001).
18. M.P. Sulbaek Andersen, O.J. Nielsen, T.J. Wallington, M.D. Hurley and G.W. DeMoore, J. Phys. Chem. A 109, 3926 (2005).
19. L. Chen, S. Kutsuna, K. Tokuhashi and A. Sekiya, J. Phys. Chem. A 110, 12845 (2006).
20. M.B. Blanco, I. Bejan, I. Barnes, P. Wiesen and M. Teruel, Environ. Sci. Technol. 44, 2354 (2010).
21. M.B. Blanco, I. Barnes and M.A. Teruel, J. Phys. Org. Chem. 23, 950 (2010).
22. L. Chen, K. Kutsuna, K. Tokuhashi, A. Sekiya, R. Tamai and Y. Hibino, J. Phys. Chem. A 109, 4766 (2005).
23. Kh.J. Devi and A.K. Chandra, Chem. Phys. Lett. 502, 23 (2011).
24. D.A. Good and J.S. Francisco, J. Phys. Chem. 103, 4999 (2003).
25. H. Frank, A. Klein and D. Renschen, Nature 382, 34 (1996).
26. A. Jordan and H. Frank, Environ. Sci. Technol. 33, 522 (1999).
27. M.B. Blanco and M.A. Teruel, Atmos. Environ. 41, 7330 (2007).
28. M.B. Blanco, I. Bejan, I. Barnes, P. Wiesen and M.A. Teruel, Chem. Phys. Lett. 453, 18 (2008).
29. M.J.T. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, Jr., J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N.J. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09, Revision B.01 (Gaussian, Inc., Wallingford, CT, 2010).
30. Y. Zhao and D.G. Truhlar, J. Phys. Chem. A 108, 6908 (2004).
31. Y. Zhao, N.E. Schultz and D.G. Truhlar, J. Chem. Theor. Comput. 2, 364 (2006).
32. C. Gonzalez and H.B. Schlegel, J. Chem. Phys. 90, 2154 (1989).
33. L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys. 94, 7221 (1991).
34. A.P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).
35. In NIST Chemistry Web Book, NIST Standard Reference Data-base Number 69, Release (Constants of Diatomic Molecules data compiled by K.P. Huber and G. Herzberg), website: http://www.ccbdb.nist.gov/, (2005).
36. K. Kuchitsu, Structure of Free Polyatomic Molecules Basic Data (Springer-Verlag, Berlin, 1, 58, 1998).
37. G.S. Hammond, J. Am. Chem. Soc. 77, 334 (1955).
38. G. Zhurko and D. Zhurko, Chem Craft 1.7 (2011).
39. D.G. Truhlar, B.C. Garrett and S.J. Klippenstein, J. Phys. Chem. 100, 12771 (1996).
40. K.J. Laidler, Chemical Kinetics, 3rd ed. (Pearson Education, Delhi, India, 2004).
41. E.P. Wigner, Z. Phys. Chem. B 19, 203 (1932).
42. T. Ogura, A. Miyoshi and M. Koshi, Phys. Chem. Chem. Phys. 9, 5133 (2007).
43. M.W. Chase, Jr., C.A. Davies, J.R. Downey, Jr., D.J. Frurip, R.A. McDonald, and A.N. Syverud, JANAF Thermochemical Tables, J. Phys. Chem. Ref. Data 14, Suppl. 1, 3rd ed. (1985).
44. T. Shimanouchi, Tables of Molecular Vibrational Frequencies Consolidated Vol. 1. (National Bureau of Standards, US GPO, Washington, 1972).
45. In NIST Chemistry Web Book, NIST Standard Reference Data-base Number 69, (Vibrational frequency data compiled by T. Shimanouchi), website: http://www.ccbdb.nist.gov/, (2005).