Issue 8, 2010

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

Abstract

A SN2 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
28 Sep 2009
Accepted
24 Nov 2009
First published
05 Jan 2010

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

Ab initio study on SN2 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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