Quantum chemical verification of new paramagnetic Mo(V) centre in MnO3

The aim of our work was independent verification of the proposed from EPR experiment uncommon nature of paramagnetic Mo(V) species lacking molybdenyl oxygene For this purpose quantum chemical DFT calculations have been carried out for [MoO(5)H8](3+) cluster model of reduced MOO3. Good agreement between the energy level diagram elucidated from EPR data with calculated orbital energies led to the conclusion that the structure of this Mo(V) centre seems to be well founded.