Metal-organic hybrids based on [VO2(L)]− tecton with cations of imidazole and its derivative: Synthesis, single-crystal structures and molecular docking studies

• Published in: Polyhedron 2022-11, Vol.227, p.116125, Article 116125
• Main Authors: Patel, Neetu, Patel, Abhay K., Travadi, Maitrey, Jadeja, R.N., Butcher, R.J., Muddassir, Mohd, Kumar, S., Kapavarapu, R.
• Format: Article
• Language: English
• Subjects: DFT calculations; Hirshfeld analysis; Molecular docking; Vanadium complexes
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2022.116125

We have reported the synthesis of a new vanadium Schiff base complexes [VO2(L)]ImH1 and [VO2(L)]m-ImH 2 (where L = (Z)-N'-(2-hydroxy-3-methoxybenzylidene)acetohydrazide, ImH = Imidazole and m-ImH = methylimidazole). They were characterized using various physico-chemical techniques. Molecular structures were obtained using single crystal X-ray diffraction analysis. In these complexes, the three-dimensional structures are assembled via the columbic interactions between [VO2(L)]− anions and imidazolium cations supported through charge assisted hydrogen bonding between protonated imidazolium NH and CH of L2−. Hirshfeld surface analysis study was also performed to investigate the mode of non-covalent interactions. [Display omitted] New vanadium Schiff base complexes [VO2(L)]ImH 1 and [VO2(L)]m-ImH 2 (where L = (Z)-N'-(2-hydroxy-3-methoxybenzylidene)acetohydrazide, ImH = Imidazole and m-ImH = methylimidazole) were prepared. These were characterized using various techniques and structures were determined using single-crystal X-ray diffraction analysis. In these complexes, the three-dimensional structures are assembled via the columbic interactions between [VO2(L)]− anions and imidazolium ions supported through charge-assisted H-bonding between protonated imidazolium NH and CH of L2−. Hirshfeld surface analysis was also performed to investigate the mode of non-covalent interactions. Electrochemical measurements were carried out to explore the redox properties of complexes using cyclic voltammetry and differential pulse voltammetry. Computational studies have been carried out to verify the molecular structures of the complexes. Global reactivity parameters were also derived. The molecular interactions in complexes with the α-amylase and α-glucosidase proteins with a co-crystallized ligand were investigated using in silico docking.