Solvent effects on SN2 reaction between substituted benzyl chloride and chloride ion |
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Authors: | A Ebrahimi M Habibi Khorassani M Doosti |
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Institution: | Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135‐674, Zahedan, Iran |
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Abstract: | The effects of solvent on SN2 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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Keywords: | nucleophilic substitution solvent effects energy profile benzyl chloride substituent effects |
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