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Anionic Production Pathways Involved in the Reaction between OH- and CH2ClF

SONG Lei, 合肥微尺度物质科学国家实验室(筹), 中国科学技术大学化学物理系, 合肥 230026;,Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China;, YU Feng, WU Li-Xia, ZHOU Xiao-Guo, LIU Shi-Lin, 西安工业大学数学物理系, 西安 710032,Department of Mathematics and Physics, Xi′an Technological University, Xi′an 710032, P. R. China
2011 Wuli huaxue xuebao  

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The anionic production pathways involved in the reaction between hydroxide anion (OH -) and chlorofluoromethane (CH2ClF) were theoretically investigated. The optimized geometries of all the important species on the reaction potential energy surface were obtained at the B3LYP/6-31 + G(d,p) and B3LYP/6-311 ++ G(2d,p) levels. Consequently, harmonic vibrational frequencies and zero point energies (ZPEs) were calculated. Based on the relative energies of all the species that were calculated at the
more » ... SD(T)/6-311+G(3df,3dp) level, the anionic production channels for the H + -abstraction and the bimolecular nucleophilic substitution (SN2) reaction processes are elaborated upon. According to the calculated barrier heights for the production pathways, the H + -abstraction channel is dominant, which agrees very well with previous experimental conclusions. In addition, non-typical anionic products are suggested to form during the SN2 reaction processes where the serious dynamic effect probably causes the SN2 reaction process to produce F -.
doi:10.3866/pku.whxb20110409 fatcat:owb37mgzffcefb4qd6vt6ajhpm
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SONG Lei, 合肥微尺度物质科学国家实验室(筹), 中国科学技术大学化学物理系, 合肥 230026;,Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China;, YU Feng, WU Li-Xia, ZHOU Xiao-Guo, LIU Shi-Lin, 西安工业大学数学物理系, 西安 710032,Department of Mathematics and Physics, Xi′an Technological University, Xi′an 710032, P. R. China. "Anionic Production Pathways Involved in the Reaction between OH- and CH2ClF." Wuli huaxue xuebao 27.04 (2011) 801-807