DFT Description of the Magnetic Properties and Electron Localization in Dinuclear Di-μ-Oxo-Bridged Manganese Complexes

Density functional theory (DFT) was applied to describe the magnetic and electron-transfer properties of dinuclear systems containing the [MnO2Mn]n+ core, with n=0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed-valence species (n=1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin–Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.