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High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for
Joonghan Kim1, Eunji Park1, Jeongmin Park1
1Department of Chemistry, The Catholic University of Korea, Bucheon 14662, Republic of Korea.
Abstract:
Discovery of a new oxidation state for an element expands its chemistry. A high oxidation state, such as +7, is rare for sp-block elements except for halogens. In this study, we determined that Te can attain a +7 oxidation state through the existence of a distorted octahedron (DOH) structure of TeCl6+ based on coupled cluster singles and doubles with perturbative triples calculations. We propose a new type of isomerization that resembles pseudorotation. The octahedron structure of TeF6+ bearing one elongated axial bond isomerizes to a DOH via an associated pseudorotation.
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