Solvent effect on conformational equilibria. Solvation energy as a function of solute position and orientation within a cavity in a dielectric medium

Abstract

The reaction-field theory based on dipole and quadrupole interactions has been generalized, yielding an expression for the energy as a function of point dipole and quadrupole position and orientation within a spherical cavity in a dielectric medium. The effect of displacement of molecular dipole and quadrupole, from the centre of the solute cavity, on the conformational free energy in solution has been investigated for some halogenocyclohexanes, cyclohexanones, and ethers.