Theoretical analysis of the internal rotation, molecular structures and electronic properties of the XSSX series of molecules (X = H, F, Cl)

Abstract

A detailed investigation of the internal rotation of hydrogen persulfide and halogen derivatives (F, Cl) is presented. High quality torsional potential functions and analytic forms representing the conformational dependence upon the internal rotation for various global and local properties have been determined. Computed equilibrium structures, barriers to internal rotation and electronic properties reported here are in close agreement with the available experimental data. High barrier heights and the analysis of structural parameters of all molecules indicate significant SS π bonding through the mechanism of hyperconjugation. We also analyze the nature of the barriers to internal rotation in terms of the specific through-space and through-bond interactions.