DFT description of the magnetic properties and electron localization in dinuclear di-mu-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.
Barone
Vincenzo
V
Dipartimento di Chimica, Università di Napoli Federico II, Italy.
Bencini
Alessandro
A
Gatteschi
Dante
D
Totti
Federico
F