Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides |
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| Authors: | Demetrios K Papayannis Agnie M Kosmas |
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| Institution: | 1. Department of Science and Technology of Materials , University of Ioannina , Gr- 451 10 Ioannina , Greece;2. Department of Chemistry , University of Ioannina , Gr- 451 10 Ioannina , Greece |
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| 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. |
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