Electronic structure and bonding in polycoordinated iodine compounds

Abstract

An investigation of the geometry and electronic structure of some hypervalent iodine compounds of type PhIX₂ by means of extended Hückel and CNDO/2 quantum chemical approaches was undertaken. The analysis of the bonding was made in terms of both the model of delocalized MOs on the basis of interactions between fragment molecular orbitals derived from EHMO-SCCC calculations, and that of localized MOs derived by the CNDO/2 method. The ability of these compounds to afford cis-addition products with ethylene double bonds via a synchronous molecular addition mechanism was found to be theoretically feasible.