Theoretical study on the kinetics and branching ratios of the gas phase reactions of 4,4,4-trifluorobutanal (TFB) with OH radical in the temperature range of 250–400K and atmospheric pressure

Journal of Fluorine Chemistry - Tập 154 - Trang 60-66 - 2013
Arup Kumar Chakrabartty1, Bhupesh Kumar Mishra1, Debajyoti Bhattacharjee1, Ramesh Chandra Deka1
1Department of Chemical Sciences, Tezpur University, Tezpur Napaam 784 028, Assam, India

Tài liệu tham khảo

Molina, 1974, Nature, 249, 810, 10.1038/249810a0 Solomon, 1990, Nature, 347, 347, 10.1038/347347a0 Weubbles, 1983, J. Geophys. Res., 88, 1433, 10.1029/JC088iC02p01433 Rowland, 1994, Chem. Eng. News, 72, 8 World Meteorological Organization, 2003 Antinolo, 2011, Environ. Sci. Technol., 45, 4323, 10.1021/es103931s Kelly, 2005, J. Phys. Chem. A, 109, 347, 10.1021/jp0467402 Singh, 2011, J. Mol. Model, 17, 415, 10.1007/s00894-010-0735-3 Singh, 2012, Cand. J. Chem., 90, 403, 10.1139/v2012-005 Singh, 2010, J. Mol. Model, 16, 1473, 10.1007/s00894-010-0665-0 Indulkar, 2011, Atmos. Environ., 45, 6973, 10.1016/j.atmosenv.2011.09.022 Hurley, 2005, J. Phys. Chem. A, 109, 9816, 10.1021/jp0535902 Sellevag, 2004, Atmos. Environ., 38, 6725, 10.1016/j.atmosenv.2004.09.023 Hurley, 2004, J. Phys. Chem. A., 108, 1973, 10.1021/jp0373088 Ellis, 2004, Environ. Sci. Technol., 38, 3316, 10.1021/es049860w Jimenez, 2010, ChemPhysChem, 11, 4079, 10.1002/cphc.201000365 Filler, 2009, Future Med. Chem., 1, 777, 10.4155/fmc.09.65 Antinolo, 2010, Atmos. Chem. Phys., 10, 1911, 10.5194/acp-10-1911-2010 Truhlar, 1996, J. Phys. Chem., 100, 12771, 10.1021/jp953748q Laidler, 2004 2005 Kuchitsu, 1998, vol. 1, 58 Hammond, 1955, J. Am. Chem. Soc., 77, 334, 10.1021/ja01607a027 Shimanouchi, 1972, vol. 1 Zhurko, 2011, ChemCraft, 1 Gonzalez, 1989, J. Chem. Phys., 90, 2154, 10.1063/1.456010 Csontos, 2010, J. Phys. Chem. A, 114, 13093, 10.1021/jp105268m Yang, 2008, J. Comp. Chem., 29, 550, 10.1002/jcc.20813 Jung, 2001, J. Phys. Chem. A, 105, 5420, 10.1021/jp0029562 Wiberg, 1991, J. Am. Chem. Soc., 113, 3447, 10.1021/ja00009a033 Ci, 2011, Bull. Korean Chem. Soc., 32, 1187, 10.5012/bkcs.2011.32.4.1187 Ramos, 2007, Theor. Chem. Acc., 118, 813, 10.1007/s00214-007-0328-0 Wigner, 1932, Z. Phys. Chem., B19, 203, 10.1515/zpch-1932-1920 Chakrabartty, 2013, Mol. Phys, 111, 860, 10.1080/00268976.2012.747707 Mishra, 2013, J. Mol. Model, 19, 2189, 10.1007/s00894-013-1762-7 Mishra, 2013, Struct. Chem. Singh, 2010, Bull. Korean Chem. Soc., 31, 3718, 10.5012/bkcs.2010.31.12.3718 Kaliginedi, 2012, Int. J. Quant. Chem., 112, 1066, 10.1002/qua.23075 Andersen, 2011, J. Phys. Chem. A, 115, 8906, 10.1021/jp204819d Ali, 2010, J. Comp. Chem., 31, 500 Jørgensen, 2010, Chem. Phys. Letts., 490, 116, 10.1016/j.cplett.2010.03.031 Smith, 2002, J. Phys. Chem. A, 106, 4798, 10.1021/jp014234w Skodje, 1982, J. Chem. Phys., 77, 5955, 10.1063/1.443866 Liu, 1993, J. Am. Chem. Soc., 115, 2408, 10.1021/ja00059a041 Wang, 2011, J. Fluorine Chem., 132, 216, 10.1016/j.jfluchem.2011.01.009 Frisch, 2009 Zhao, 2004, J. Phys. Chem. A, 108, 6908, 10.1021/jp048147q Alecu, 2010, J. Chem. Theor. Comput., 6, 2872, 10.1021/ct100326h Zhao, 2006, J. Chem. Theor. Comput., 2, 364, 10.1021/ct0502763 Chandra, 2012, J. Mol. Model, 18, 4239, 10.1007/s00894-012-1432-1 Zhao, 2013, Can. J. Chem., 91, 241, 10.1139/cjc-2012-0294 Devi, 2011, Chem. Phys. Lett., 502, 23, 10.1016/j.cplett.2010.12.011 Reyes, 2013, J. Org. Chem., 78, 2327, 10.1021/jo302390r Curtiss, 1993, J. Chem. Phys., 98, 1293, 10.1063/1.464297