Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]

Seigo Hayaki; Kentaro Kido; Hirofumi Sato; Shigeyoshi Sakaki

doi:10.1039/B920190B

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Ab initio study on S_N2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF₆]†

Seigo Hayaki,^a Kentaro Kido,^a Hirofumi Sato*^a and Shigeyoshi Sakaki^a

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* Corresponding authors

^a Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan
E-mail: hirofumi@moleng.kyoto-u.ac.jp

Abstract

A S_N2 reaction of methyl p-nitrobenzenesulfonate (p-NBS) and chloride anion in ionic liquid ([mmim][PF₆]) was studied using RISM-SCF-SEDD method coupled with a highly sophisticated ab initio electronic structure theory (CCSD). The solvation structure as well as the energy profile along the reaction were discussed through comparison with an ordinary solvent system, dichloromethane.

This article is part of the themed collection: Ionic Liquids

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Article information

DOI: https://doi.org/10.1039/B920190B
Article type: Paper
Submitted: 28 Sep 2009
Accepted: 24 Nov 2009
First published: 05 Jan 2010

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Phys. Chem. Chem. Phys., 2010,12, 1822-1826

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Ab initio study on S_N2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF₆]

S. Hayaki, K. Kido, H. Sato and S. Sakaki, Phys. Chem. Chem. Phys., 2010, 12, 1822 DOI: 10.1039/B920190B

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