Spectro-Thermal Characterization, DFT Calculations and Antimicrobial Activities of Oxime Ligand and Its Mn(II) & Co(II) Metal Complexes

An appropriate conventional method was employed to synthesize a new oxime-based ligand, 2,4-dihydroxybenzaldehyde oxime, and its transition metal (II) complexes with Mn and Co ions. The coordination behavior, bonding nature, and crystal structures of these complexes were elucidated using spectroscopic techniques, including FT-IR, UV-Visible, and powder X-ray diffraction. UV-Visible spectral analysis suggests that both metal complexes exhibit an octahedral geometry. Additionally, molecular modeling through Density Functional Theory (DFT) calculations provided detailed insights into their electronic properties, stability trends, and potential reactivity. The optimized structural parameters, including bond lengths and bond angles, were determined using DFT calculations with the B3LYP functional and 6-31G**, 6-311G**(d,p), and LanL2DZ basis sets.