Synthesis, computational, topology, antimicrobial and NCI analysis of (E)-N-(2-((4-nitrobenzylidene) amino)ethyl) naphthalen-1-amine with Co (II) and Cu (II) metal complexes

This work includes the synthesis of a novel Schiff base ligand (NED4NB) from nitro-group substituted aromatic aldehydes and N1-(naphthalen-1-yl)ethane-1,2-diamine. The ligand was subsequently complexed with metal ions of the elements Cu(II) and Co(II). All of the structural, electrical, and spectroscopic properties of the free ligand and its metal complexes were investigated in great detail. This was accomplished through the use of both experimental experiments and theoretical computations. Utilising techniques such as Fourier transform infrared spectroscopy, nuclear magnetic resonance, fluorescence spectroscopy, cyclic voltammetry (CV), electron spin resonance (ESR), and thermogravimetric analysis (TGA), the metal-ligand complexes were effectively complexed and proved to be stable. This was accomplished through the experimental characterization method. In order to gain an understanding of the electronic structure, charge distribution, and non-covalent interactions, numerous investigations were carried out utilising density functional theory (DFT), natural bond orbital (NBO), molecular electrostatic potential (MEP), average localised ionisation energy (ALIE), and reduced density gradient (RDG) simulations. According to the results of agar well diffusion tests conducted against a wide range of Gram-positive and Gram-negative bacterial strains, the Co(II) complex demonstrated a higher level of antibacterial activity compared to both the free ligand and the Cu(II) complex individually. According to the findings of the study, the biological potential of Schiff bases is significantly increased by electrical regulation through metal coordination. This indicates that Schiff bases are appealing candidates for applications in the fields of optoelectronics and antibacterial therapy.