Calculation of the inhibitory activity of 2-(2-(3-bromophenyl) hydrazone) cyclohexane-1,3-dione bis(thiosemicarbazone) (L) ligand and copper(II) complex on the iron surface with quantum chemical methods

Thiosemicarbazones exhibit a broad spectrum of activity due to their functional groups, and their widespread applications in the medical field have increased interest in these compounds. In this study, to emphasize the importance of theoretical analysis, the experimental and theoretical results of the previously synthesized 2-(2-(3-Bromophenyl)hydrazone)cyclohexane-1,3-dione Bis(thiosemicarbazone) ligand (L) and its Copper(II) complex were compared. The comparison was performed using the DFT/B3LYP method and the 6-311G(d,p) basis set available in the Gaussian 09W software. Quantum chemical methods were employed to calculate the molecular electrostatic potential (MEP) maps, molecular orbital energy levels (HOMO-LUMO), and inhibitor activities on the copper surface for the ligand (L) and its Cu(II) complex. Additionally, the spectroscopic results (1H NMR, 13C NMR, IR, and UV-VIS) of the ligand (L) and the complex were analyzed both experimentally and theoretically, and a good agreement between the results was observed.