Conformational analysis—132: The effects of electrostatic interactions and solvation energies on conformational equilibria in dihalides and haloketonesTetrahedron 34, 627, 1978.

A preliminary study of the effect of solvation on conformational equilibria in molecules containing two or more polar groups has been carried out within the framework of the molecular mechanics method. The procedure consists of placing standard point charges at nuclei, and allowing for the induced charges by the modified Smith-Eyring method. The molecular dipole and quadrupole are then calculated, and their solvation energies are found using effective dielectric constants for common solvents. The results are on the whole satisfactory.