Synthesis and Computational Studies of Divalent Nickle, Zinc, Cadmium, and Mercury Complexes with 5-(Benzoyl methyl) - 1,3,4 – Oxadiazole -2- Thione Ligand

Volume 28 , Issue 1 , June 2026 , Pages 1-17

Authors

Bayan Faiq 1

1 Department of Chemistry, College of Science, Salahaddin University, Erbil, Kurdistan Region, Iraq

DOI logo 10.17656/sujpas.1120

Keywords

Abstract

The overall formula [M(L)2] Complexes, where M=Ni+2, Zn+2, Cd+2,and Hg+2; Where LH = {5-benzoyl methyl - 1,3,4- oxadiazole -2-thione} were prepared and characterized on the bases of CHNS analysis, to IR, UV-Vis, magnetic susceptibility, antioxidant assays and conductivity measurements, and NMR (¹H, ¹³C) techniques, along with DFT, NBO, and MEP studies. Confirming on the basis of CHNS and physical data measurements and computational studies of prepared complexes. All complexes exhibited non-electrolytic behavior and distorted tetrahedral structures, except for the Ni complex, which was a distorted square planar. Notably, the Zn(II) complex demonstrated the highest antioxidant activity (100%) due to effective hydrogen atom donation, while the activities of Ni(II) and Cd(II) complexes decreased due to instability. DFT and NBO analyses revealed significant charge transfer in the Zn and Cd complexes, with the Cd complex showing a greater affinity for sulfur donors. Additionally, the Cd complex displayed a smaller energy gap, indicating lower stability compared to the Zn complex.

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