✦ LIBER ✦

Solvent effects on SN2 reaction between substituted benzyl chloride and chloride ion

✍ Scribed by A. Ebrahimi; M. Habibi Khorassani; M. Doosti

Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 485 KB
Volume: 112
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.23083

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✦ Synopsis

Abstract

The effects of solvent on S~N~2 reaction between some substituted benzyl chlorides and chloride ion have been investigated by DFT and ab initio methods using the polarizabale continuum model. The activation energies are higher in the solution media relative to the gas phase and grow by the increase in the dielectric constant of solvent. The complexation energies in solution media are smaller than those in the gas phase and reduce with increasing the dielectric constant. The energy data are in good agreement with the geometrical parameters and substituent constants. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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