Direct dynamics study on the hydrogen abstraction reaction of fluoromethanes with vinyl radical

Computational and Theoretical Chemistry

Volumn 1020, Issue , 2013, Pages 143-150

  Feng, Li xia ^a,b   Jia, Jie ^b   Wang, Ai ^b   Wang, Yue kui ^b  

^a TAIYUAN NORMAL UNIVERSITY   (China)

^b SHANXI UNIVERSITY   (China)

Author keywords

Fluoromethane; Hydrogen abstraction reaction; Rate constant; Substituent effect; Vinyl radical

Indexed keywords

EID: 84882953079     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.07.025     Document Type: Article

References (54)

1. Molina M.J., Rowland F.S. Stratospheric sink for chlorofluoromethanes: chlorine atom-catalysed destruction of ozone. Nature 1974, 249:810-812.
2. x interaction. Nature 1985, 315:207-210.
3. Solomon S. Progress towards a quantitative understanding of Antarctic ozone depletion. Nature 1990, 347:347-354.
4. ACS symposium series 611, in: A.W. Miziolek, W. Tsang (Eds.), Halon Replacements: Technology and Science, American Chemical Society, Washington, DC, 1995.
5. Sarzyński D., Gola A.A., Brudnik K., Jodkowski J.T. Kinetic study of the reactions of chlorine atoms with fluoromethane and D-fluoromethane in the gas phase. Chem. Phys. Lett. 2012, 525-526:32-36.
6. 3H fire-extinguishing mechanism. Chin. J. Chem. 2011, 29:1335-1340.
7. Anderson G.K. A thermodynamic study of the (fluoromethane+water) system. J. Chem. Thermodyn. 2013, 57:71-75.
8. -. Acta Phys. Chim. Sin. 2012, 28(5):1120-1126.
9. Han W.F., Kennedy E.M., Mackie J.C., Dlugogorski B.Z. Effect of methanol on the gas-phase reaction of trifluoromethane with methane. Ind. Eng. Chem. Res. 2010, 49:8406-8414.
10. Han W., Kennedy E.M., Kundu S.K., Mackie J.C., Adesina A.A., Dlugogorski B.Z. Experimental and chemical kinetic study of the pyrolysis of trifluoroethane and the reaction of trifluoromethane with methane. J. Fluorine Chem. 2010, 131(7):751-760.
11. 3: an experimental and kinetic modelling study. J. Hazard. Mater. 2010, 180:181-187.
12. 3F. J. Phys. Chem. A 2008, 112:12416-12429.
13. 3F. Acta Phys. Chim. Sin. 2010, 26(9):2331-2336.
14. 4. Chem. Eng. J. 2011, 166:822-831.
15. 3H. Chem. J. Chin. Univ. Chin. 2011, 32(5):1163-1168.
16. 4-n (n=2, 3) reactions. Chem. J. Chin. Univ. Chin. 2007, 28(10):1975-1977.
17. Raal F.A., Steacie E.W.R. The reaction of methyl radicals with some halogenated methanes. J. Chem. Phys. 1952, 20(4):578-581.
18. Pritchard G.O., Bryant J.T., Thomarson R.L. The reaction of methyl radicals with methyl and methylene fluoride. J. Phys. Chem. 1965, 69(2):664-665.
19. 3. Chem. J. Chin. Univ. Chin. 2006, 27(9):1733-1737.
20. 2 reaction. J. Am. Chem. Soc. 1996, 118:9759-9771.
21. Goldsmith C.F., Ismail H., Green W.H. Pressure and temperature dependence of the reaction of vinyl radical with alkenes III: measured rates and predicted product distributions for vinyl butene. J. Phys. Chem. A 2009, 113:13357-13371.
22. 3) self-reaction. J. Phys. Chem. A 2009, 113:1278-1286.
23. Goldsmith C.F., Ismail H., Abel P.R., Green W.H. Pressure and temperature dependence of the reaction of vinyl radical with alkenes II: Measured rates and predicted product distributions for vinyl+propene. Proc. Combust. Inst. 2009, 32:139-148.
24. 2. Chem. Phys. Lett. 2009, 472:181-184.
25. Shestov A.A., Popov K.V., Slagle I.R., Knyazev V.D. Kinetics of the reaction between vinyl radical and ethylene. Chem. Phys. Lett. 2005, 408:339-343.
26. 2 in the temperature range 220-340 K. J. Phys. Chem. A 2004, 108:4232-4238.
27. Burgess D.R., Zachariah M.R., Tsang W., Westmoreland P.R. Thermochemical and chemical kinetic data for fluorinated hydrocarbons. Prog. Energy Combust. Sci. 1996, 21:453-529.
28. 3F. Acta Phys. Chim. Sin. 2012, 28(7):1623-1629.
29. Chuang Y.Y., Corchado J.C., Truhlar D.G. Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods. J. Phys. Chem. A 1999, 103:1140-1149.
30. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austn, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, GAUSSIAN 03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004.
31. Becke A.D. Density-functional thermochemistry III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5653.
32. Zhao Y., Lynch B.J., Truhlar D.G. Development and assessment of a new hybrid density functional model for thermochemical kinetics. J. Phys. Chem. A 2004, 108:2715-2719.
33. Møller C., Plesset M.S. Note on an approximation treatment for many-electron systems. Phys. Rev. 1934, 46:618-622.
34. 2F (HFC-152): a dual-level direct dynamics study. J. Phys. Chem. A 2007, 111:8095-8103.
35. Gonzalez C., Schlegel H.B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 1990, 94:5523-5527.
36. Pople J.A., Head-Gordon M., Raghavachari K. Quadratic configuration interaction: a general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87:5968-5975.
37. Y.Y. Chuang, J.C. Corchado, P.L. Fast, J. Villà, W.P. Hu, Y.P. Liu, G.C. Lynch, C.F. Jackels, K.A. Nguyen, M.Z. Gu, I. Rossi, E.L. Coitiño, S. Clayton, V.S. Melissas, R. Steckler, B.C. Garrett, A.D. Isaacson, D.G. Truhlar, POLYRATE version 8.2, University of Minnesota, Minneapolis, 1999.
38. Garrett B.C., Truhlar D.G., Grev R.S., Magnuson A.W. Improved treatment of threshold contributions in variational transition-state theory. J. Phys. Chem. 1980, 84:1730-1748.
39. Liu Y.P., Lynch G.C., Truong T.N., Lu D.H., Truhlar D.G., Garrett B.C. Molecular modeling of the kinetic isotope effect for the-sigmatropic rearrangement of cis-1,3-pentadiene. J. Am. Chem. Soc. 1993, 115:2408-2415.
40. Truhlar D.G. A simple approximation for the vibrational partition function of a hindered internal rotation. J. Comput. Chem. 1991, 12:266-270.
41. JANAF Thermochemical Tables, second ed., D.R. Stull, H. Prohet, (Eds.) National Standard Reference Data Series N0 37, National Bureau of Standards, US Government, Printing Office, Washington, DC, 1971.
42. Duncan J.L. The ground-state average and equilibrium structures of formaldehyde and ethylene. Mol. Phys. 1974, 28:1177-1191.
43. Fahr A., Laufer A.H. Ultraviolet absorption of the vinyl radical and reaction with oxygen. J. Phys. Chem. 1988, 92(29):7229-7232.
44. Olleta A.C., Taccone R.A. A theoretic study of halomethanes hydrogen atom transfer reactions by methyl radicals. J. Mol. Struct. Theochem. 2000, 507:25-38.
45. Ira N.L. Molecular Spectroscopy 1975, Wiley, New York.
46. 2 stable and radical hydrofluorocarbons and oxidized hydrofluorocarbons. J. Phys. Chem. 1996, 100:8737-8747.
47. Berkowitz J., Ellison G.B., Gutman D. Three methods to measure RH bond energies. J. Phys. Chem. 1994, 98(11):2744-2765.
48. 2FI+HI: The C-H bond dissociation energy in methyl and methylene fluorides. Int. J. Chem. Kinet. 1983, 15(6):569-577.
49. 3, CN, and a probe of G3 theory. J. Phys. Chem. A 1998, 102:10889-10899.
50. Hammond G.S. A correlation of reaction rates. J. Am. Chem. Soc. 1955, 77:334-338.
51. Gao H. Theoretical studies on mechanisms and dynamic properties of several fluoroalkane reactions 2009, Ph. D. Dissertation, Jilin University, Changchun.
52. Martell J.M., Boyd R.J. Ab initio studies of reactions of hydroxyl radicals with fluorinated ethanes. J. Phys. Chem. 1995, 99:13402-13411.
53. 3+OH reaction. J. Phys. Chem. B 2008, 112:328-335.
54. Maity D.K., Duncan W.T., Truong T.N. Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with fluoromethanes. J. Phys. Chem. A 1999, 103:2152-2159.