High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium

Joonghan Kim; Eunji Park; Jeongmin Park; Jungyoon Kim; Kihwan Yoon; Dakyeung Oh; Junho Lee; Tae Wu Kim; Tae Kyu Kim

doi:10.1063/5.0145599

High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium

J Chem Phys. 2023 Apr 21;158(15):154301. doi: 10.1063/5.0145599.

Authors

Joonghan Kim¹, Eunji Park¹, Jeongmin Park¹, Jungyoon Kim¹, Kihwan Yoon¹, Dakyeung Oh¹, Junho Lee², Tae Wu Kim³, Tae Kyu Kim²

Affiliations

¹ Department of Chemistry, The Catholic University of Korea, Bucheon 14662, Republic of Korea.
² Department of Chemistry, Yonsei University, Seoul 03722, Republic of Korea.
³ Department of Chemistry, Mokpo National University, Mokpo 58554, Republic of Korea.

PMID: 37094019
DOI: 10.1063/5.0145599

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.