LAUSR

Biologically active triazole Schiff base ligand 2,4-dichloro-6-[(1H-1,2,4-triazol-3-ylimino)methyl]phenol (A) has been synthesized by the condensation reaction of an equimolar amount of 1H-1,2,4-triazole-3-amine and 3,5-dichlorosalicylaldehyde and then it coordinated with salts of metals [VO(IV), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] in 2:1 molar ratio to derive a series of transition metal chelates (1)-(6). All the compounds were characterized by various physical, spectral, analytical techniques and elemental analysis. Spectral characterization and magnetic moment data of complexes revealed square pyramidal geometry for vanadium complex and octahedral for remaining (2)-(6) complexes. Quantum chemical calculation has been carried out to explore optimized geometry and electronic structure of the ligand. Density functional theory (DFT) with B3LYP/6-311+g(d,p) method was performed to determine vibrational bands, frontier molecular orbitals (FMOs) and natural bond analysis (NBO) of the ligand. NBO analysis showed that the ligand bears higher molecular stability because of hyper conjugate interactions. Computational study results revealed that there was a close interaction of theoretical and experimental spectroscopic data. Global reactivity descriptors calculated by the energies of FMOs, indicated ligand to be bioactive. The synthesized compounds were studied for antibacterial, antifungal, antioxidant and antiglycation activity and the results revealed that ligand has remarkable activity which considerably increased upon chelation.                     KEY WORDS: Triazole ligand, Transition metal chelates, Antibacterial, Antifungal, Antioxidant, Computational study   Bull. Chem. Soc. Ethiop. 2020, 34(2), 335-351 DOI: https://dx.doi.org/10.4314/bcse.v34i2.11