Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7809773 | Journal of Molecular Structure | 2015 | 14 Pages |
Abstract
Six new mixed-ligand complexes of oxidovanadium(IV) of the general composition [VO(dha)(L)(H2O)], where dhaH = dehydroacetic acid, LH = β-diketones, viz., acetoacetanilide (aaaH), o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH), methyl acetoacetate (macacH) or ethyl acetoacetate (eacacH) have been synthesized by the reaction of VOSO4â
5H2O and the ligands given above in aqueous-ethanol medium. The resulting complexes have been characterized by spectroscopic techniques. Geometry optimizations were performed with the Gaussian 09 software package by using density functional theory (DFT) methods with Becke-3-Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional and the standard LANL2Â MB basis set for dhaH and its complex, [VO(dha)(acac)(H2O)] (4). HOMO-LUMO structure with energy level diagram of complex [VO(dha)(acac)(H2O)] (4).
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
R.C. Maurya, B.A. Malik, J.M. Mir, P.K. Vishwakarma,