Seigo Hayaki, Kentaro Kido, Hirofumi Sato
Feb 9, 2010
Citations
0
Influential Citations
21
Citations
Journal
Physical chemistry chemical physics : PCCP
Abstract
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.