Synthesis, Characterization, DFT Study and Antibacterial Studies of Co(II) complexes of thiosemicarbazide with Fructose and Glucose

الملخص

The current study reports combined experimental and computational studies on cobalt (II) complexes molecular structure and spectroscopic assignments. Complexes of the general formulas [Co (TSC) (FRU)] (A1), [Co (TSC) (GLU)] (A2), (where (FRU) is Fructose ,(GLU) is Glucose, and (TSC) is thiosemicarbazide) were synthesized in two steps. TSC is added as a secondary ligand after the reaction of [CoCl2.6H2O] with either FRU or GLU as the primary ligand. The FRU or GLU and (TSC) ligands are attached to the Co(II) metal center in the proposed structures. UV-Vis techniques were used to investigate the complexes spectroscopic features. The region between 4000 and 600 cm−1 represented the detailed vibrational assignment for the observed FT-IR spectrum in the solid state. Using Density functional theory (DFT) calculations employing B3LYP, hybrid functional together with 6–311++G (d, p) basis set for atoms ( H, C, N, F, O and Cl ) of chelating agents were used to study the quantum physical and chemical properties of the synthesized metal complexes using the Gaussian 09 program package, the new complexes were tested against the following antibacterial types : Staphylococcus aureus , Streptococcus spp , Escherichia coli , Klebsiella spp , Pseudomonas spp and Proteus spp. According to the findings, the new compounds effectively inhibited the growth of the chosen pathogenic microorganisms at high concentrations