Synthesis, Structural Characterization, Thermal Behaviour and Antimicrobial Activity of Copper, Cadmium and Zinc Chelates of Traizole-thiole Ligand in Comparison with Theoretical Molecular Orbital Calculations

Abstract

THIS research involved structural and molecular behaviour of the ligand HL, 4-amino-5-(2,2-dichloro-1-methylcyclopropyl)-4H-1,2,4-triazole-3-thiol toward the transition metal ions namely Cu (II), Cd(II) and Zn (II) had been studied using elemental analyses, magnetic, electronic, FT- IR, 1H-NMR, XRD and Thermal analyses (TGA and DTA). The interpretation of practical data obtained had been evaluated and confirmed by theoretical molecular modelling. The computations had been done by software of Gaussian 09W package. The geometries of traizole-thiole ligand and its metal chelates were fully optimized using density functional theory B3LYP method. Their structures were confirmed via correlation between experimental and theoretical calculations. The ligand and its metal chelates biological activities had been tested against Gram-positive (Staphylococcus aureus ATTC 12600), Gram-negative (Escherichia coli ATTC 11775 and) bacteria, two fungus (Aspergillus flavus and Candida albicans).