Synthesis, Characterization, Biological Activity and DFT Calculations of Schiff Base Ligand and Metal Complex

The novel ligand ((E)-2-((4-methoxybenzyl)imino)methyl)-4-methylphenol) and its Cu(II) metal complex were synthesized and extensively studied using NMR, FT-IR, and UV-Visible spectroscopy. The study found d-d transitions (2Eg → 2T2g) in a Cu(II) complex with a tetragonal distortion geometry. The magnetic moments of the copper(II) complex range between 1.78 and 1.92 B.M., indicating the presence of mononuclear Cu(II). Density functional theory validated the molecular structure of the prepared complexes at the B3LYP functional and B3LYP/6-31+G (d, p) levels. Analyzing the charge distribution and molecular orbitals allowed us to predict the quantum chemical properties of these complexes. We investigated the antifungal and antibacterial activity of the ligand and metal complex, and the results indicate that the copper metal complex is more effective than the ligand.