Iron-molybdenum electron delocalization in substituted Keggin polyoxoanions

The quantum-chemical DFT calculations of fragments of molybdophosphoric Keg gin polyoxoanion and its iron-substituted derivative are performed. It is s hown that fragment calculations reproduce well local geometry and charge di stribution in the whole polyoxoanion. It is found that the equilibrium Fe-I I + Mo-VI <-> Fe-III + Mo-V can be realized in iron-substituted Keggin poly oxoanions. It gives an interesting example of participation of heteroatoms in polyoxoanion addenda in the electron delocalization processes.