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
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/b920190b