Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4
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| Автор |
Anisimov, V. I.
Oganov, A. R. Mazannikova, M. A. Novoselov, D. Y. Korotin, D. M. |
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| Описание |
KMnO4 has unusual formal manganese oxidation state Mn+7 that seems puzzling: the energy of creating such ion (119 eV) is much greater than the energy of chemical bonds (up to ~10 eV). We have used the Wannier functions formalism to analyze the distribution of Mn-3d electrons and O-2p electrons for empty electronic states in the MnO4- complex and have found that, while formally one has d0 configuration for manganese ion in this compound, in reality only about one-half of the hole density described by these Wannier functions corresponding to this configuration belongs to d-electrons, while the other half is spread over surrounding oxygen atoms. This corresponds much more to Mn+7 state than to Mn+2, because the calculated total number of d-electrons is equal to 5.25. Our analysis has also sown nearly perfect covalent type of chemical bond within the MnO4- complex with negligible contribution of the ionic part. © 2023, The Author(s).
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| Дата |
2024-04-05T16:16:33Z
2024-04-05T16:16:33Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Anisimov, VI, Oganov, AR, Mazannikova, MA, Novoselov, DY & Korotin, DM 2023, 'Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4', JETP Letters, Том. 117, № 5, стр. 377-383. https://doi.org/10.1134/S0021364023600143
Anisimov, V. I., Oganov, A. R., Mazannikova, M. A., Novoselov, D. Y., & Korotin, D. M. (2023). Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4. JETP Letters, 117(5), 377-383. https://doi.org/10.1134/S0021364023600143 0021-3640 Final All Open Access, Hybrid Gold https://www.scopus.com/inward/record.uri?eid=2-s2.0-85149070768&doi=10.1134%2fS0021364023600143&partnerID=40&md5=e3839f57c72ef1d428e50de8f52105af https://link.springer.com/content/pdf/10.1134/S0021364023600143.pdf http://elar.urfu.ru/handle/10995/130242 10.1134/S0021364023600143 85149070768 000942217800001 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Pleiades Publishing
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| Источник |
JETP Letters
JETP Letters |
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