The conformations of some simple alcohols and thiols

Abstract

An ab initio study of structural and conformational properties of cyclopropanol, cyclopropanethiol and cyclobut-1-en-1-ol together with certain fluorine-substituted derivatives is described and the results compared, where possible, with experimental data. Emphasis is placed on aspects of structure and internal rotation which have significance for a study of the microwave or far-infrared spectra of these compounds. Comparisons are drawn with relevant experimental and theoretical data for analogous species, particularly the ethenols, ethenethiols, ethanol and ethanethiol, and an attempt is made to rationalise the conformational data for these compounds in terms of the main factors influencing internal rotation.