Citation: 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 Physico-Chimica Sinica, ;2011, 27(04): 801-807. doi: 10.3866/PKU.WHXB20110409 shu

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

SONG Lei ¹ ,
YU Feng ² ,
WU Li-Xia ¹ ,
ZHOU Xiao-Guo ^1, ,
LIU Shi-Lin ¹

1.
1. 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;
2. Department of Mathematics and Physics, Xi′an Technological University, Xi′an 710032, P. R. China

Received Date: 24 November 2010
Available Online: 2 March 2011
Fund Project: 国家自然科学基金(20603033, 10979042) (20603033, 10979042)国家重点基础研究发展规划(973) (2007CB815204)资助项目 (973) (2007CB815204)

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^-.
- Hydroxide anion,
- Chlorofluoromethane,
- Reaction mechanism,
- Proton transfer,
- Nucleophilic substitution (S_N2) reaction
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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