Solvent effects and potential of mean force study of the SN2 reaction of CH3F+CN- in water

doi:10.1088/1674-1056/27/3/033401

中国物理B ›› 2018, Vol. 27 ›› Issue (3): 33401-033401.doi: 10.1088/1674-1056/27/3/033401

• TOPIC REVIEW—Thermal and thermoelectric properties of nano materials • 上一篇下一篇

Solvent effects and potential of mean force study of the S_N2 reaction of CH₃F+CN^- in water

Chen Li(李琛), Peng Liu(刘鹏), Yongfang Li(李永方), Dunyou Wang(王敦友)

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2017-10-16 修回日期:2017-12-04 出版日期:2018-03-05 发布日期:2018-03-05
通讯作者: Dunyou Wang E-mail:dywang@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11774206) and Taishan Scholarship Fund from Shandong Province, China.

Solvent effects and potential of mean force study of the S_N2 reaction of CH₃F+CN^- in water

Chen Li(李琛), Peng Liu(刘鹏), Yongfang Li(李永方), Dunyou Wang(王敦友)

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2017-10-16 Revised:2017-12-04 Online:2018-03-05 Published:2018-03-05
Contact: Dunyou Wang E-mail:dywang@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11774206) and Taishan Scholarship Fund from Shandong Province, China.

摘要/Abstract

摘要：

We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH₃F+CN^- reaction in water. Comparing to gas phase, the water solution substantially affects the structures of the stationary points along the reaction path. We quantitatively obtained the solvent effects' contributions to the reaction:1.7 kcal/mol to the activation barrier and -26.0 kcal/mol to the reaction free energy. The potential mean of force calculated with the density functional theory/MM theory has a barrier height at 19.7 kcal/mol, consistent with the experimental result at 23.0 kcal/mol; the calculated reaction free energy at -43.5 kcal/mol is also consistent with the one estimated based on the gas-phase data at -39.7 kcal/mol.

关键词: transition state, quantum mechanics and molecular mechanics, solvent effect, potential of mean force

Abstract:

Key words: transition state, quantum mechanics and molecular mechanics, solvent effect, potential of mean force

中图分类号: (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

34.20.-b

34.20.Cf (Interatomic potentials and forces) 34.20.Gj (Intermolecular and atom-molecule potentials and forces) 34.50.Lf (Chemical reactions)

李琛, 刘鹏, 李永方, 王敦友. Solvent effects and potential of mean force study of the S_N2 reaction of CH₃F+CN^- in water[J]. 中国物理B, 2018, 27(3): 33401-033401.

Chen Li(李琛), Peng Liu(刘鹏), Yongfang Li(李永方), Dunyou Wang(王敦友). Solvent effects and potential of mean force study of the S_N2 reaction of CH₃F+CN^- in water[J]. Chin. Phys. B, 2018, 27(3): 33401-033401.

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Solvent effects and potential of mean force study of the S_N2 reaction of CH₃F+CN^- in water

Solvent effects and potential of mean force study of the S_N2 reaction of CH₃F+CN^- in water

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