A computational investigation into the nature of hydrogen bonds involving divalent sulfur

Abstract

Factors contributing toward the hydrogen bond strength in the adducts of H2S with model molecules H2O, CH3OH, HCOOH, CH3COOH, H2CO, (CH3)2O, NH3, CH3NH2, HCONH2, NH2NH2, HF and HCl have been studied. Various properties such as variation in geometrical parameters, atomic charge redistribution and alterations in conjugative interactions have been explored to rationalize the hydrogen bond acceptor and donor ability of S and S‒H, respectively. NBO and SAPT analysis reveals that the attractive interactions resulting from electrostatic, inductive and dispersive interactions in adducts of H2O have an edge over those in adducts of H2S with a few exceptions and that all the components are affected by the nature of the H-bond donor and acceptor group in a similar manner in both the series of adducts, however the effect is different quantitatively.