DFT study on the redox behavior of two dioxovanadium(V) complexes with N2O donor Schiff base ligands and their use in catalytic oxidation of ortho-aminophenol

Two vanadium(V) Schiff base complexes, [VO2L1] (1) and [VO2L2] (2) [where HL1 = 2-((2-morpholinoethylimino)methyl)-6-ethoxyphenol and HL2 = 2-((2-(dimethylamino)ethylimino)methyl)-4-bromophenol] were synthesized and characterized by elemental and spectral analysis. Structures of both complexes were confirmed by single-crystal X-ray diffraction studies. To assign the redox properties of the complexes, electrochemical measurements were performed in the solution. Density Functional Theory (DFT) calculations have been used using hybrid functional PBE0. The DFT optimized results were found to agree well with the experimental results. The topological features derived from Bader’s theory of atoms in molecules (AIM) approach have also been applied. Phenoxazinone synthase like activities (conversion of o-aminophenol to 2-aminophenoxazine-3-one) of both the complexes were investigated spectrophotometrically.