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Two  cis -dioxovanadium(V) complexes and three monooxovanadium(V) complexes with different coordination numbers and ligand spheres, serving as model complexes for vanadium haloperoxidases, were studied by  51 V solid-state NMR spectroscopy. The most important  51 V solid-state NMR parameters (quadrupolar coupling constant  C   Q  , asymmetry of the EFG tensor  η   Q  , isotropic chemical shift  δ   iso  , chemical shift anisotropy  δ   σ  , asymmetry of the CSA tensor  η   σ   and the Euler angles  α ,  β  and  γ ) describing the quadrupolar and chemical shift anisotropy interactions were determined theoretically with DFT methods employing the B3LYP functional and experimentally using genetic fitting algorithms. Calculations of  δ   iso   values were treated with different referencing values of VOCl 3  computed with different-sized basis sets using the “counterpoise method”. The calculated  C   Q   values were discussed in terms of the quadrupolar moment  Q . Absolute tensor orientations of CSA and EFG tensors were computed by DFT. These orientations were found to correlate to structural features of the model complexes.

DFT Calculations of 51 V Solid-State NMR Parameters of Vanadium(V) Model Complexes