An oxidovanadium(IV) dinuclear complex with an antidiabetic activity similar to that of insulin was synthesized by our research group. DFT calculations were performed for this compound in order to study electronic and magnetic characteristics of this complex.

The optimized geometry of the isolated anion of was calculated using the crystallographic data as an initial guess. The molecular optimization was performed firstly in vacuum and then in a simulated water environment through the conductor-like polarizable continuum model (CPCM) approach. Atomic charges were calculated using Bader scheme through Multiwfn 3 code. Frontier orbitals were rendered by Chemcraft 1.8. The broken symmetry approach was used to calculate the magnetic exchange coupling constant (J) involving the two metal ions.

The combination of the ωB97XD functional and the def2TZVP basis set was used to calculate the optimized geometry of this oxidovanadium(IV) dinuclear complex, and the resulting theoretical IR, Raman and Uv/Vis spectra are in good agreement with those obtained experimentally. The Broken-Symmetry approach proves to be a useful tool to determine magnetic properties, and the methodology utilized in this work could be applied to other vanadium complexes.