期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 12, 期 8, 页码 1822-1826出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b920190b
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资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan [452-20031014, 461, 19350010, 20550013]
A S(N)2 reaction of methyl p-nitrobenzenesulfonate (p-NBS) and chloride anion in ionic liquid ([mmim][PF6]) 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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