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Solvent effects and potential of mean force study of the SN2 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 |
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Abstract 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.
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Received: 16 October 2017
Revised: 04 December 2017
Accepted manuscript online:
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PACS:
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34.20.-b
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(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
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34.20.Cf
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(Interatomic potentials and forces)
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34.20.Gj
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(Intermolecular and atom-molecule potentials and forces)
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34.50.Lf
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(Chemical reactions)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11774206) and Taishan Scholarship Fund from Shandong Province, China. |
Corresponding Authors:
Dunyou Wang
E-mail: dywang@sdnu.edu.cn
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Cite this article:
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 SN2 reaction of CH3F+CN- in water 2018 Chin. Phys. B 27 033401
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