A DFT study on kinetics of the gas phase reactions of CH3CH 2OCF3 with OH radicals and Cl atoms

Journal of Fluorine Chemistry

Volumn 159, Issue , 2014, Pages 57-64

  Mishra, Bhupesh Kumar ^a   Lily, Makroni ^b   Chakrabartty, Arup Kumar ^a   Deka, Ramesh Chandra ^a   Chandra, Asit K ^b  

^a TEZPUR UNIVERSITY   (India)

^b NORTH EASTERN HILL UNIVERSITY   (India)

Author keywords

Canonical transition state theory; Enthalpy of formation; G2(MP2); H abstraction; Hydrofluoroethers

Indexed keywords

EID: 84893803937     PISSN: 00221139     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jfluchem.2013.12.002     Document Type: Article

References (55)

1. M.J. Molina, and F.S. Rowland Nature 249 1974 810 812
2. S. Solomon Nature 347 1990 347 354
3. A. Sekiya, and S. Misaki Chemtech 26 1996 44 48
4. T.J. Wallington, A. Guschin, J.N.N. Stein, J. Platz, J. Sehested, L.K. Christensen, and O.J. Nielsen J. Phys. Chem. A 102 1998 1152 1161
5. W.T. Tsai J. Hazard. Mater. 119 2005 69 78
6. A. Sekiya, and S. Misaki J. Fluorine Chem. 101 2000 215 221
7. K.G. Kambanis, Y.G. Lazarou, and P. Papagiannakopoulos J. Phys. Chem. A 102 1998 8620 8625
8. R. Imasu, A. Suga, and T. Matsuno J. Meteorol. Soc. Jpn. 73 1995 1123 1136
9. P. Blowers, K.F. Tetrault, and Y.T. Morehead Theor. Chem. Acc. 119 2008 369 381
10. V.C. Papadimitriou, K.G. Kambanis, Y.G. Lazarou, and P. Papagiannakopoulos J. Phys. Chem. A 108 2004 2666 2674
11. P.R. Dalmasso, R.A. Taccone, J.D. Nieto, M.A. Teruel, and S.I. Lane Atmos. Environ. 40 2006 7298 7303
12. O.W. Wingenter, M.K. Kubo, N.J. Blake, T.W. Smith, and D.R. Blake J. Geophys. Res. 101 1996 4331 4340
13. L. Chen, S. Kutsuna, K. Nohara, K. Takeuchi, and T. Ibusuki J. Phys. Chem. A 105 2001 10854 10859
14. M.P. Sulbaek Andersen, O.J. Nielsen, T.J. Wallington, M.D. Hurley, and G.W. DeMoore J. Phys. Chem. A 109 2005 3926 3934
15. L. Chen, S. Kutsuna, K. Tokuhashi, and A. Sekiya J. Phys. Chem. A 110 2006 12845 12851
16. L. Chen, K. Kutsuna, K. Tokuhashi, A. Sekiya, R. Tamai, and Y. Hibino J. Phys. Chem. A 109 2005 4766 4771
17. K. Tokuhashi, A. Takahashi, M. Kaise, S. Kondo, A. Sekiya, S. Yamashita, and H. Ito J. Phys. Chem. A 104 2000 1165 1170
18. B.K. Mishra, A.K. Chakrabartty, D. Bhattacharjee, and R.C. Deka Struct. Chem. 24 2013 1621 1626
19. H.J. Singh, B.K. Mishra, and P.K. Rao Can. J. Chem. 90 2012 403 408
20. H.J. Singh, B.K. Mishra, and P.K. Rao Bull. Kor. Chem. Soc. 31 2010 3718 3722
21. A.K. Chandra, T. Uchimaru, S. Urata, M. Sugie, and A. Sekiya Int. J. Chem. Kinet. 35 2003 130 138
22. A.K. Chandra, and T. Uchimaru Chem. Phys. Lett. 334 2001 200 206
23. G. Fontana, M. Causa, V. Gianotti, and G. Marchionni J. Fluorine Chem. 109 2001 113 121
24. J.Y. Wu, J.Y. Liu, Z.S. Li, and C.C. Sun ChemPhysChem 5 2004 1336 1344
25. H.J. Singh, and B.K. Mishra J. Mol. Model. 17 2011 415 422
26. H.J. Singh, and B.K. Mishra J. Mol. Model. 16 2010 1473 1480
27. L. Wang, J. Zhao, H. He, and J. Zhang J. Fluorine Chem. 149 2013 72 81
28. Kh. J. Devi, and A.K. Chandra Chem. Phys. Lett. 502 2011 23 28
29. A.K. Chandra J. Mol. Model. 18 2012 4239 4247
30. Y. Ninomiya, M. Kawasaki, A. Guschin, L.T. Molina, M.J. Molina, and T.J. Wallington Environ. Sci. Technol. 34 2000 2973 2978
31. N. Oyaro, S.R. Sellevag, and C.J. Nielsen J. Phys. Chem. A 109 2005 337 346
32. D.R. Lide CRC Handbook of Chemistry and Physics 89th ed. 2009 CRC Press New York
33. C. Gonzalez, and H.B. Schlegel J. Chem. Phys. 90 1989 2154 2161
34. J. Csontos, Z. Rolik, S. Das, and M. Kallay J. Phys. Chem. A 114 2010 13093 13103
35. S.S. Chen, A.S. Rodgers, J. Chao, R.C. Wilhoit, and B.J. Zwolinski J. Phys. Chem. Ref. Data 4 1975 441 456
36. L. Wang, Y. Zhao, J. Zhang, Y. Dai, and J. Zhang Theor. Chem. Acc. 128 2011 183 189
37. B. Li, J.Y. Liu, Z.S. Li, J.Y. Wu, and C.C. Sun J. Chem. Phys. 120 2004 6019 6027
38. J.A. Seetula J. Chem. Soc. Faraday Trans. 92 1996 3069 3078
39. D.G. Truhlar, B.C. Garrett, and S.J. Klippenstein J. Phys. Chem. 100 1996 12771 12800
40. K.J. Laidler Chemical Kinetics 3rd ed. 2004 Pearson Education Delhi
41. H.S. Johnston, and J. Heicklen J. Phys. Chem. 66 1962 532 533
42. J. Zheng, and D.G. Truhlar Phys. Chem. Chem. Phys. 12 2010 7782 7793
43. M.J. 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, J.A. Montgomery Jr., 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, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian 09, Revision B.01 2009 Gaussian, Inc. Wallingford, CT
44. Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 108 2004 6908 6918
45. I.M. Alecu, J. Zheng, Y. Zhao, and D.G. Truhlar J. Chem. Theor. Comput. 6 2010 2872 2887
46. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Theor. Comput. 2 2006 364 382
47. L.A. Curtiss, K. Raghavachari, and J.A. Pople J. Chem. Phys. 98 1993 1293 1298
48. H.J. Singh, and B.K. Mishra J. At. Mol. Sci. 4 2013 210 224
49. A.K. Chakrabartty, B.K. Mishra, D. Bhattacharjee, and R.C. Deka J. Fluorine Chem. 154 2013 60 66
50. A.K. Chakrabartty, B.K. Mishra, D. Bhattacharjee, and R.C. Deka Mol. Phys. 111 2013 860 867
51. B.K. Mishra, A.K. Chakrabartty, and R.C. Deka J. Mol. Model. 19 2013 2189 2195
52. B.K. Mishra, A.K. Chakrabartty, and R.C. Deka J. Mol. Model. 19 2013 3263 3270
53. Kh.J. Devi, and A.K. Chandra Curr. Sci. 102 2012 470 477
54. Kh.J. Devi, and A.K. Chandra Chem. Phys. Lett. 480 2009 161 167
55. Kh.J. Devi, and A.K. Chandra Comput. Theor. Chem. 965 2011 268 274