Is TeF2minus;8the MX2minus;ndianion with the largest electron detachment energy (5 eV)

摘要

TeF82minus;is predicted to be electronically stable with respect to TeF8minus;by ca. 5 eV and to have a geometrically metastable square antiprism structure that lies 43 kcal/mol above the TeF7minus;+Fminus;asymptote but is separated from this asymptote by a barrier. Geometries and local harmonic frequencies have been calculated for TeF82minus;and TeF7minus;as well as for the related TeCl82minus;and SeF82minus;dianions and TeCl7minus;and SeF7minus;anions. The TeF82minus;species is found to have the largest electron detachment energy among these three candidates.