Étude théorique des liaisons intermoléculaires par “transfert de charge” IV. Les liaisons faisant intervenir l'atome de soufre

Abstract

A theoretical study of the intermolecular complexes H₂S … Cl₂ and NH₃ … SO₂, where the sulphur is a “donor” or “acceptor”, respectively, has been carried out. All calculations were performed by Roothaan's method using the computer program GAUSSIAN-70 with an STO-3G basis set. The theoretical results are used to show the existence of stable complexes and to define their characteristics. Charge transfer towards the “acceptor” is weak (Cl₂) or zero (SO₂) but the polarization of the compound is important.