Theoretical study of the gas-phase reactions of CHF2OCHF2 (HFE-134) with Cl atoms

Current Science

Volumn 102, Issue 3, 2012, Pages 470-477

  Jogeshwari Devi, Kh ^a   Chandra, Asit K ^a  

^a NORTH EASTERN HILL UNIVERSITY   (India)

Author keywords

Gas phase reactions; Heat of formation; Hydrogen abstraction; Rate constants

Indexed keywords

EID: 84860853670     PISSN: 00113891     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (45)

1. x. Nature, 1985, 315, 207-209.
2. World Meteorological Organization, Scientific Assessment of Ozone Depletion, 1994, Report No. 37, WMO, Geneva, 1995.
3. Sekiya, A. and Misaki, S., A continuing search for new refrigerants. CHEMTECH, 1996, 26, 44-48.
4. 3 radicals. J. Phys. Chem. A, 1998, 102, 1152-1161.
5. Sekiya, A. and Misaki, S., The potential of hydrofluoroethers to replace CFCs, HCFCs and PFCs. J. Fluorine Chem., 2000, 101, 215-221.
6. Imasu, R., Suga, A. and Matsuno, T., Radiative effects and halocarbon global warming potentials of replacement compounds for chlorofluorocarbons. J. Meteorol. Soc. Jpn., 1995, 73, 1123-1136.
7. Houghton, J. T. et al., Climate Change 2001: The Scientific Basis, Contribution of Working Group I to the Third Assessment Report of the Intergovernmental Panel on Climate Change, IPCC, Geneva, 2001.
8. Good, D. A. and Francisco, J. S., Atmospheric chemistry of alternative fuels and alternative chlorofluorocarbons. Chem. Rev., 2003, 103, 4999-5024.
9. 2O• radicals. J. Phys. Chem. A, 1997, 101, 8264-8274.
10. Mellouki, A., Teton, S. and Gras, G. Le, Kinetics of OH radical reactions with a series of ethers. Int. J. Chem. Kinet., 1995, 27, 791- 805.
11. Seinfeld, J. H. and Pandis, S. N., Atmospheric Chemistry and Physics, John Wiley, NY, 1998.
12. Zhao, Z., Huskey, D. T., Olsen, K. J., Nicovich, J. M., McKee, M. L. and Wine, P. H., Kinetics mechanism, and thermochemistry of the gas-phase reaction of atomic chlorine with pyridine. Phys. Chem. Chem. Phys., 2007, 9, 4383-4394.
13. DeMore, W. B. et al., Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, JPL Publication, 97-4, 1997.
14. 2CHO with the Cl atom. Chem. Phys., 2006, 324, 609-621.
15. Papadimitriou, V. C., Kambanis, K. G., Lazarou, Y. G. and Papagiannakopoulos, P., Kinetic study for the reactions of several hydrofluoroethers with chlorine atoms. J. Phys. Chem. A, 2004, 108, 2666-2674.
16. Oyaro, N., Sellevag, S. R. and Nielsen, C., Atmospheric chemistry of hydrofluoroethers: reaction of a series of hydrofluoroethers with OH radicals and Cl atoms, atmospheric lifetimes, and global warming potentials. J. Phys. Chem. A, 2005, 109, 337-346.
17. Dalmasso, P. R., Nieto, J. D., Taccone, R. A., Teruel, M. A. and Lane, S. I., Rate constants for reaction of Cl atoms with hydrofluoroethers. J. Phys. Org. Chem., 2006, 19, 771-775.
18. 2 with the hydroxyl radical and the chlorine atom. ChemPhysChem, 2004, 5, 1336-1344.
19. 3) with OH. J. Comput. Chem., 2008, 29, 550-561.
20. 3 with the OH radical and Cl atom. J. Phys. Chem. A, 2010, 114, 417-424.
21. Blowers, P., Tetrault, K. F. and Trujillo-Morehead, V., Global warming potential predictions for hydrofluoroethers with two carbon atoms. Theor. Chem. Acc., 2008, 119, 369-381.
22. Kambanis, K. G., Lazarou, Y. G. and Papagiannakopoulos, P., Kinetic study for the reactions of chlorine atoms with a series of hydrofluoroethers. J. Phys. Chem. A, 1998, 102, 8620-8625.
23. Sander, S. P. et al., Chemical kinetics and photochemical data for use in atmospheric studies: Evaluation number 15. JPL, National Aeronautics and Space Administration, Pasadena, CA, 2006.
24. 2 radicals. J. Phys. Chem. A, 2002, 106, 8391-8398.
25. Tauzon, E. C., Tropospheric degradation products of novel hydrofluoropolyethers. Environ. Sci. Technol., 1997, 31, 1817-1821.
26. 2(HFE-134): IR spectrum and kinetics and products of the chlorine-atom-initiated oxidation. J. Phys. Chem. A, 2010, 114, 4963-4967.
27. Zhao, Y. and Truhlar, D. G., Hybrid meta density functional theory methods for thermochemistry thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions. J. Phys. Chem. A, 2004, 108, 6908-6918.
28. Zhao, Y., Schultz, N. E. and Truhlar, D. G., Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions. J. Chem. Theor. Comput., 2006, 2, 364-382.
29. Devi, Kh. J. and Chandra, A. K., Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and Habstraction reactions of 4-picoline with OH radical. Chem. Phys. Lett., 2009, 480, 161-167.
30. Devi, Kh. J. and Chandra, A. K., Kinetics and thermochemistry of the gas-phase reactions of 4-ethylpyridine with OH radical: A DFT study. Comput. Theor. Chem., 2011, 965, 268-274.
31. G2MP2 = E(QCISD(T)/6-311G(d,p)) + [E(MP2/6-311 + G(3df,2p)-E(MP2/6-311G(d,p)] + HLC + E(ZPE), where HLC is the empirical high-level correlation correction.
32. 3 with OH radical. Chem. Phys. Lett., 2011, 502, 23-28.
33. Frisch, M. J. et al., GAUSSIAN 03, Revision C.01, Gaussian Inc., Wallingford, CT, 2004.
34. Laidler, K. J., Chemical Kinetics, Pearson Education, Delhi, 2004, 3rd edn.
35. Johnston, H. S. and Heicklen, J., Tunnelling corrections for unsymmetrical EckartT potential energy barriers. J. Phys. Chem., 1962, 66, 532-533.
36. 6 steps.
37. Truhlar, D. G., Simple approximation for the vibrational partition function of hindered internal rotation. J. Comput. Chem., 1991, 12, 266-270.
38. Ayala, P. Y. and Schlegel, H. B., Identification and treatment of internal rotation in normal mode vibrational analysis. J. Chem. Phys., 1998, 108, 2314-2325.
39. Chase Jr, M. W., Davies, C. A., Downey Jr, J. R., Frurip, D. J., McDonald, R. A. and Syverud, A. N., JANAF Thermochemical Tables, J. Phys. Chem. Ref. Data 14, 1985, Suppl. 1, 3rd edn.
40. Hammond, G. S., A correlation of reaction rates. J. Am. Chem. Soc., 1955, 77, 334-338.
41. Lide, D. R. (ed.), CRC Handbook of Chemistry and Physics, CRC Press, NY, 2008-2009, 89th edn.
42. Chandra, A. K. and Uchimaru, T., The C-H bond dissociation enthalpies of haloethers and its correlation with the activation energies for hydrogen abstraction by OH radical: A DFT study. Chem. Phys. Lett., 2001, 334, 200-206.
43. McQuarrie, D. A., Statistical Mechanics, VIVA Books Pvt Ltd, New Delhi, 2003.
44. Kurylo, M. J. and Orkin, V. L., Determination of atmospheric lifetimes via the measurement of OH radical kinetics. Chem. Rev., 2003, 103, 5049-5076.
45. Spicer, C. W., Chapman, E. G., Finlayson-Pitts, B. J., Plastridge, R. A., Hubbe, J. M., Fast, J. D. and Berkowitz, C. M., Unexpectedly high concentration of molecular chlorine in coastal air. Nature, 1998, 394, 353-355.