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DOI

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.
Язык оригиналаАнглийский
Страницы (с-по)377-383
ЖурналJETP Letters
Том117
Номер выпуска5
DOI
СостояниеОпубликовано - 1 мар. 2023

    Предметные области ASJC Scopus

  • Physics and Astronomy (miscellaneous)

    Предметные области WoS

  • Химия, Междисциплинарные труды

ID: 38477461