Structural and relative stability studies of (IClO₃) and (IBrO₃) polyoxides

Abstract

An effective-core-potential (ECP) methodology, augmented with extra polarization functions has been used at the MP2 level of theory to study the isomers of (IXO₃) polyoxides (X=Cl, Br). The reliability of the calculations has been checked by examining the well-characterized (ClClO₃) system. Consistent with the relative stability trends observed in the case of chlorine polyoxides, the calculations confirm that the I-hypercoordinated structures present high stability, especially the compounds containing five-coordinated I.