Molecular rearrangements in organic crystals. I. Potential energy calculations for some cases of reorientational disorder

Abstract

The pairwise potential method was applied to the study of molecular reorientations in organic crystals. Several benzene and naphthalene derivatives were considered, along with some simple heterocycles and a few more complex compounds. The results of the calculations have been matched, where possible, with the results of X-ray analysis and other experimental data. The good performance of the method is considered encouraging in view of its application to the study of more complex solid-state processes.