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

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

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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.

Original language	English
Article number	A133
Journal	Journal of Chemical Physics
Volume	158
Issue number	15
DOIs	https://doi.org/10.1063/5.0145599
State	Published - 21 Apr 2023

Bibliographical note

Funding Information:
This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (Grant No. NRF-2019R1F1A1063942). This work was supported by the Technology Innovation Program (Grant No. 20009826, Commercialization of Photo definable dielectric for advanced semiconductor packaging) funded by the Ministry of Trade, Industry and Energy (MOTIE, Korea). This work was also supported by the Catholic University of Korea, Research Fund, 2021. T. K. Kim acknowledges the support of NRF grant funded by the Ministry of Science and ICT (Grant No. 2022R1A2C3003081).

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© 2023 Author(s).

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10.1063/5.0145599

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

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.",

author = "Joonghan Kim and Eunji Park and Jeongmin Park and Jungyoon Kim and Kihwan Yoon and Dakyeung Oh and Junho Lee and Kim, {Tae Wu} and Kim, {Tae Kyu}",

note = "Funding Information: This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (Grant No. NRF-2019R1F1A1063942). This work was supported by the Technology Innovation Program (Grant No. 20009826, Commercialization of Photo definable dielectric for advanced semiconductor packaging) funded by the Ministry of Trade, Industry and Energy (MOTIE, Korea). This work was also supported by the Catholic University of Korea, Research Fund, 2021. T. K. Kim acknowledges the support of NRF grant funded by the Ministry of Science and ICT (Grant No. 2022R1A2C3003081). Publisher Copyright: {\textcopyright} 2023 Author(s).",

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AU - Kim, Joonghan

AU - Park, Eunji

AU - Park, Jeongmin

AU - Kim, Jungyoon

AU - Yoon, Kihwan

AU - Oh, Dakyeung

AU - Lee, Junho

AU - Kim, Tae Wu

AU - Kim, Tae Kyu

N1 - Funding Information: This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (Grant No. NRF-2019R1F1A1063942). This work was supported by the Technology Innovation Program (Grant No. 20009826, Commercialization of Photo definable dielectric for advanced semiconductor packaging) funded by the Ministry of Trade, Industry and Energy (MOTIE, Korea). This work was also supported by the Catholic University of Korea, Research Fund, 2021. T. K. Kim acknowledges the support of NRF grant funded by the Ministry of Science and ICT (Grant No. 2022R1A2C3003081). Publisher Copyright: © 2023 Author(s).

PY - 2023/4/21

Y1 - 2023/4/21

N2 - 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.

AB - 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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ER -

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

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Catholic University of Korea Reports Findings in Chemical Physics (High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium)

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

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Catholic University of Korea Reports Findings in Chemical Physics (High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium)

Cite this

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