Nickel(II) complexes of ONS donor Schiff base ligands: synthesis,combined DFT-experimental characterization,redox, thermal,and in vitro biological investigation

This article reports the synthesis and characterization of four Ni(II) Schiff base complexes, [Ni(L)(H₂O)], where H₂L = N-(dehydroacetic acid)-thiosemicarbazide (H₂dha-tsc), N-(dehydroacetic acid)-4-methyl-3-thiosemicarbazide (H₂dha-mtsc), N-(dehydroacetic acid)-4-phenyl-3-thiosemicarbazide (H₂dha-ptsc), or N-(dehydroacetic acid)-4-phenylsemicarbazide (H₂dha-psc). The nature of bonding and stereochemistry of these complexes have been deduced from elemental analysis, infrared and electronic spectral studies, molar conductance, magnetic measurements, mass spectrometry, thermogravimetric analysis, ¹H NMR and ¹³C NMR studies, and cyclic voltammetry. The stabilities of the complexes were determined in both solid state and solution. Molecular geometry optimizations and vibrational frequency calculations were performed with Gaussian 09 software package using density functional theory (DFT) with B3LYP/6-311G for a ligand (dha-ptscH₂) and B3LYP/LANL2DZ combination for [Ni(dha-mtsc)(H₂O)]. Based on the combined experimental and theoretical studies, square planar geometry has been proposed for the Ni(II) complexes. The Schiff base ligands and their metal complexes were screened for antibacterial activities against gram-negative bacteria (Escherichia coli ) at different concentrations to get their minimum inhibition concentration values. The bactericidal activity was enhanced in metal complexes as compared to free ligands.