Theoretical Studies of the Structure of the Benzene-Hydrogen Fluoride Complex

We present ab initio auantum-chemical calculations including correlation effects via second-order Møller-Plesset perturbation theory, on the benzene-hydrogen fluoride complex. We describe our results for a number of complex structures. These include symmetric and nonsymmetric configurations in which benzene acts as proton acceptor as well as a coplanar configuration where hydrogen fluoride is the proton acceptor. Calculations are also reported on the interaction of benzene with an extended dipole mimicking the hydrogen fluoride molecule, in order to assess roughly the relative importance of the contributions to the binding energy due, on one hand, to purely electrostatic interactions and, on the other hand, to hydrogen bond formation. © 1988, American Chemical Society. All rights reserved.