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VOLUME 117 (2023) | ISSUE 5 | PAGE 385
Formal valence, charge distribution and chemical bond in a compound with a high oxidation state: KMnO4
KMnO4 has unusual formal manganese valence 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 \sim 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. That corresponds much more to Mn+2 state than to Mn+7, because calculated total number of d-electrons is equal to 5.25. This analysis also has shown nearly perfect covalent type of chemical bond within the MnO4- complex with negligible contribution of the ionic part.