[mmim][PF6]中对甲基对硝基苯磺酸盐和氯阴离子的 SN2 反应的从头算研究。
Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].
机构信息
Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan.
出版信息
Phys Chem Chem Phys. 2010 Feb 28;12(8):1822-6. doi: 10.1039/b920190b. Epub 2010 Jan 5.
DOI:10.1039/b920190b
PMID: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.
摘要
研究了在离子液体([mmim][PF(6)])中，对硝基苯甲基磺酸甲酯(p-NBS)与氯离子的 S(N)2 反应，采用 RISM-SCF-SEDD 方法结合高精度从头算电子结构理论(CCSD)。通过与普通溶剂体系二氯甲烷的比较，讨论了溶剂化结构以及反应过程中的能量分布。
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