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- W4366996770 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." @default.
- W4366996770 created "2023-04-27" @default.
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- W4366996770 date "2023-04-20" @default.
- W4366996770 modified "2023-09-24" @default.
- W4366996770 title "High level <i>ab initio</i> and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium" @default.
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- W4366996770 doi "https://doi.org/10.1063/5.0145599" @default.
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