Standard

Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4. / Anisimov, V. I.; Oganov, A. R.; Mazannikova, M. A. et al.
In: JETP Letters, Vol. 117, No. 5, 01.03.2023, p. 377-383.

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

Harvard

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, vol. 117, no. 5, pp. 377-383. https://doi.org/10.1134/S0021364023600143

APA

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

Vancouver

Anisimov VI, Oganov AR, Mazannikova MA, Novoselov DY, Korotin DM. Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4. JETP Letters. 2023 Mar 1;117(5):377-383. doi: 10.1134/S0021364023600143

Author

Anisimov, V. I. ; Oganov, A. R. ; Mazannikova, M. A. et al. / Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4. In: JETP Letters. 2023 ; Vol. 117, No. 5. pp. 377-383.

BibTeX

@article{14b94bf0197545f7a29b12aa0e0b4d73,
title = "Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4",
abstract = "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.",
author = "Anisimov, {V. I.} and Oganov, {A. R.} and Mazannikova, {M. A.} and Novoselov, {D. Y.} and Korotin, {Dm. M.}",
year = "2023",
month = mar,
day = "1",
doi = "10.1134/S0021364023600143",
language = "English",
volume = "117",
pages = "377--383",
journal = "JETP Letters",
issn = "0021-3640",
publisher = "Pleiades Publishing",
number = "5",

}

RIS

TY - JOUR

T1 - Formal Valence, Charge Distribution, and Chemical Bond in a Compound with a High Oxidation State: KMnO4

AU - Anisimov, V. I.

AU - Oganov, A. R.

AU - Mazannikova, M. A.

AU - Novoselov, D. Y.

AU - Korotin, Dm. M.

PY - 2023/3/1

Y1 - 2023/3/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85149070768

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000942217800001

U2 - 10.1134/S0021364023600143

DO - 10.1134/S0021364023600143

M3 - Article

VL - 117

SP - 377

EP - 383

JO - JETP Letters

JF - JETP Letters

SN - 0021-3640

IS - 5

ER -

ID: 38477461