Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]

Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]

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 react...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2010, Vol.12 (8), p.1822-1826
Hauptverfasser: Hayaki, Seigo, Kido, Kentaro, Sato, Hirofumi, Sakaki, Shigeyoshi
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container_title Physical chemistry chemical physics : PCCP
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creator Hayaki, Seigo
Kido, Kentaro
Sato, Hirofumi
Sakaki, Shigeyoshi
description 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.
doi_str_mv 10.1039/b920190b
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title Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]
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