Synthesis, Spectroscopic Profiles, and Crystallographic Indexing of N , N ’‐Ethylenebis(acetylacetoneimine) Complexes: Deepened DFT Functional Benchmarking,

In this study, a Schiff base (H ₂ L) was synthesized through reaction of acetylacetone with ethylenediamine. The ligand was employed to coordinate complex with Co ²⁺ , Ni ²⁺ , Cu ²⁺ , and Zn ²⁺ ions. NMR, FTIR, UV–Visible spectroscopy, XRD, and molar conductivity were used to characterize the synthesized compounds. Other physicochemical properties like melting points and solubility were also determined. Significant changes in the maxima of the absorption of UV–Visible spectra were evidence of the formation of the metal complexes. The complexes had low values of molar conductivity ( Λ _m  < 15 S cm ² mol ⁻¹ ) which shows they are nonelectrolytes. The optimization of the molecular structures of the ligand and the metal complexes was done using DFT calculations with the B3LYP/6‐31 G (d, p ) basis set. Quantum chemical parameters, charge distribution, and molecular orbital analyses were performed in order to get insight into their reactiveness and electronic structure. In aition, the Schiff base and metal complexes were tested against Gram‐positive and Gram‐negative bacteria on antibacterial activity, and the findings were compared with the molecular docking data. The Cu(II) complex had the most antibacterial activity of all the tested compounds which means that it can be used as a bioactive agent.