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  • Title: Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].
    Author: Hayaki S, Kido K, Sato H, Sakaki S.
    Journal: Phys Chem Chem Phys; 2010 Feb 28; 12(8):1822-6. PubMed ID: 20145848.
    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.
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