Approximate interaction potentials for benzene-halogen complexes

Publisher Website
Google Scholar
Abstract
Approximate interaction potentials have been calculated for the interaction of benzene with Cl2, Br2, and I2 molecules for a variety of geometries. In the majority of configurations, we have found that the interactions are attractive. The depths of the potential minima are somewhat smaller than the experimental energies of complexation, and in most cases only a slight dependence on the relative molecular orientation is observed. Exceptions occur when the halogen approaches either in the plane of the benzene ring with its bond axis directed toward the benzene, or directly over a C–C bond with the halogen axis perpendicular to the bond; the interactions were found to be repulsive at all distances in those configurations.