A New Nickel(II) Iminopyridine Complex: Synthesis, Characterization, and Computational Exploration for Catalytic and Drug Design Potential

ABSTRACT The structural organization of redox‐active ligands plays a crucial role in organometallic chemistry because it influences the reactivity and stability of transition metal complexes. This research deals with the synthesis and characterization of a novel series of nickel(II) complexes, including an additional newly synthesized complex, with iminopyridine‐based ligands ( L 1 –L 5 ). The ligands were synthesized by a condensation reaction between pyridine‐2‐carboxaldehyde and primary aromatic amines, and subsequently, the nickel(II) complexes were derived by the reaction of the ligands with NiCl 2 ​⋅6H 2 ​O. The complexes were characterized by various techniques, including infrared spectroscopy, UV–visible spectroscopy, X‐ray diffraction, and electrochemical studies. In addition, DFT calculations and ADMET predictions were used to investigate their molecular structure, reactivity, and potential drug‐like properties. Box–Behnken design (BBD) was employed to optimize the synthesis conditions, with priority given to reaction time, temperature, and ligand equivalents. The results show that the complexes, including the new complex, exhibit significant redox activity, stable chelation with nickel(II), and favorable electronic properties, demonstrating their potential for further applications in catalysis and drug design.