## Abstract

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.

## Comments (0)

General note:By using the comment function on degruyter.com you agree to our Privacy Statement. A respectful treatment of one another is important to us. Therefore we would like to draw your attention to our House Rules.