Synthesis and theoretical calculations of new oxime metal complexes

In this study, isonitroso-p-bromoacetophenone was synthesized from 4'-bromoacetophenone as a starting material using the nitrosation method. This starting material was reacted with 3-chloro-2-hydrazinopyridine to obtain a unique compound, the (4-bromophenyl)[(3-chloropyridazine-2-yl)hydrazino]acetaldehyde oxime ligand. Mononuclear metal complexes were synthesized as a result of the reaction of this ligand with Co(II), Cu(II), Zn(II), and Ni(II) metal salts. Structural characterization of the synthesized ligand and complexes was performed using 1H-NMR, 13C-NMR, MALDI-TOF MS, UV-Vis, and FT-IR spectroscopic methods. In addition, the structural properties of the ligand were theoretically analyzed using the Density Functional Theory (DFT) based B3LYP method; Optimized geometries, HOMO-LUMO energies, spectral data, and molecular electrostatic potential (MEP) maps were obtained. Theoretical calculations and experimental findings were found to be in agreement.