Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides
(EN)
D.K. Papayannis,
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
D.K. Papayannis,
(EN)
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.
(EN)
