Geometry and electronic structure of a heterometallic cluster Mo2Mg2 in different oxidation states of Mo: a DFT study (original) (raw)

Reduction of tetranuclear heterometallic complex Mo 2 Mg 2 was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex [Mo VI O 2 Mg(MeOH) 2 (OMe) 4 ] 2 and a partially reduced Mo V complex are in good agreement with experimental data. The reduced Mo III complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with release of a coordination position at the Мо atoms requires small energy expenditure. One can assume that the reduction of the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes.