ELECTRONIC-STRUCTURE AND BONDING IN POLYCOORDINATED IODINE COMPOUNDS

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