High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium
| العنوان: | High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of +7 oxidation state for tellurium |
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| المؤلفون: | Joonghan Kim, Eunji Park, Jeongmin Park, Jungyoon Kim, Kihwan Yoon, Dakyeung Oh, Junho Lee, Tae Wu Kim, Tae Kyu Kim |
| المصدر: | The Journal of Chemical Physics. 158 |
| بيانات النشر: | AIP Publishing, 2023. |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | General Physics and Astronomy, Physical and Theoretical Chemistry |
| الوصف: | 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. |
| تدمد: | 1089-7690 0021-9606 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::48407ba82ef1a75e782630fd592653dcTest https://doi.org/10.1063/5.0145599Test |
| رقم الانضمام: | edsair.doi...........48407ba82ef1a75e782630fd592653dc |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 10897690 00219606 |
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