Potential energy calculations of the rotational barriers in molecular solids. Part 3.—Cage-like aliphatic molecules

Abstract

Potential energy functions for non-bonded atom–atom interactions have been used together with crystal structure data from the literature to predict the sublimation energies, the axes of molecular rotation, and the activation energies for rotation of cubane and several cage-like hydrocarbons related to adamantane. These properties, as well as the intramolecular barriers to rotation and gasphase structures, have also been calculated for several dimers with cage-like, monomeric subunits. The results are compared with available experimental data in the literature, and predictions of the thermodynamic and n.m.r. behaviour have been made for those compounds which have not yet been studied by these methods.