Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].
A S(N)2 reaction of methyl p-nitrobenzenesulfonate (p-NBS) and chloride anion in ionic liquid ([mmim][PF(6)]) 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.
Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan.
Seigo
S
Hayaki
Kentaro
K
Kido
Hirofumi
H
Sato
Shigeyoshi
S
Sakaki