OH-与CH2ClF反应的阴离子产物通道

doi:10.3866/PKU.WHXB20110409

Abstract

Abstract:

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 CCSD(T)/6-311+G(3df,3dp) level, the anionic production channels for the H⁺-abstraction and the bimolecular nucleophilic substitution (S_N2) 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 S_N2 reaction processes where the serious dynamic effect probably causes the S_N2 reaction process to produce F^-.

Key words: Hydroxide anion, Chlorofluoromethane, Reaction mechanism, Proton transfer, Nucleophilic substitution (S_N2) reaction

MSC2000:

O641

SONG Lei, YU Feng, WU Li-Xia, ZHOU Xiao-Guo, LIU Shi-Lin. Anionic Production Pathways Involved in the Reaction between OH^- and CH₂ClF[J].Acta Phys. -Chim. Sin., 2011, 27(04): 801-807.

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

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