Department of Molecular Engineering, Kyoto University, Kyoto Daigaku Katsura, Kyoto 615-8510, Japan.
Phys Chem Chem Phys. 2010 Feb 28;12(8):1822-6. doi: 10.1039/b920190b. Epub 2010 Jan 5.
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.
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。
