DFT STUDY OF VANADYL ACETYLACETONATE COMPLEXES WITH BENZIMIDAZOLE DERIVATIVES AND 2-MERCAPTOBENZOTHIAZOLE
The geometric and electronic structures of the mixed-ligand complexes [VO(AcAc)2MBT], [VO(AcAc)2AFBI] and [VO(AcAc)2FBI] (MBT is 2-mercaptobenzothiazole, AFBI is 2-aminophenyl-1H-benzimidazole, FBI is 2-phenylmethyl-1H-benzimidazole) were studied by density functional theory ((U)B3LYP/6-311G(d,p)/LanL2DZ, Gaussian 09W)...