| Abstract
| - An adiabatic connection method, mPW1PW91(0.581)/6-31G(d), was employed in conjunction withthe continuum solvation model SM5.42 to study the effects of solvation on the SN1, SN2, and synand anti SN2‘ nucleophilic substitution reactions of chloride anion with allyl chloride and itsγ-methylated analogues Z- and E-crotyl chloride and isoprenyl chloride. The impact of equilibriumsolvation on the potential energy surfaces of these systems is large and leads to significant changesin both the geometries and the relative energetics of different reaction pathways for different species.The predicted effects of increased solvent dielectric constant are consistent with availableexperimental data and provide semiquantitative insights into the relative influence of differentsolvents on particular properties.
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