Strain energies in sulfur rings, Sn, n = 3-8

Abstract

We report strain energies of sulfur monocycles containing three to eight atoms. Strain energies are related to energy changes for reactions that convert rings into chains. Those energy changes can be obtained from experimentally determined heats of formation of products and reactants, from MNDO calculated heats of formation, and from ab initio calculated total energies. We chose model reactions of types that favor the cancellation of errors involved in the ab initio calculation of molecular total energies. Such reactions preserve numbers of electron pairs between reactants and products (isogyric), conserve numbers of bonds of different types (isodesmic), maintain atomic valence environments (homodesmotic), and more