Theoretical Studies on Eight Oxovanadium(IV) Complexes with Salicylaldehyde and Aniline Ligands

Eight oxovanadium(IV) complexes with five-coordinate consists of salicylaldehyde and anilines which their abbreviated representations are $VO(sal-anl)_2$ (1), VO(sal-clanl)2 (2), $VO(sal-mxyanl)_2$ (3), $VO(sal-ntranl)_2$ (4), $VO(brsal-anl)_2$ (5), $VO(brsal-clanl)_2$ (6), $VO(brsal-mxyanl)_2$ (7), $VO(brsal-ntranl)_2$ (8) were optimized by using density functional theory (DFT) at B3LYP level with 6-31G and LANL2DZ basis sets in vacuum. Geometrical parameters, stretching frequencies and some quantum chemical parameters of all complexes were obtained from optimized structures. Bond distance and bond angle are not present in the literature were predicted with computational methods. The calculated V-O stretching frequencies of complexes were calculated at B3LYP method with 6-31G and LANL2DZ basis sets. The most compatible stretching frequencies with the experimental values were found with B3LYP/6-31G level. Some quantum chemical parameters were calculated to predict the biological activity ranking. Biological activity ranking of these complexes were found as (7) < (8) < (4) < (6) < (5) < (2) < (1) < (3)