Different metal complexes through mixing N 1,N 3-bis(4-phenylthiazol-2-yl)malonamide with Cr(III), Fe(III), Cu(II), and Zn(II) nitrates in a 1:2 ratio in excellent yield and spectral analysis investigation were synthesized and showed change of SEM of surface of ligand and Cu(II) complex. Furthermore, antimicrobial activities and docking simulation also showed electrochemical behavior and Cr complex acts as a conducting material that can be used in supercapacitor. Additionally, computational investigation was made with basis set DFT/B3LYP/LANL2DZ to find the theoretical stability and FMO orbitals and evaluate physical parameter.
Novel metal complexes were synthesized by mixing N 1 ,N 3 -bis(4-phenylthiazol-2-yl)malonamide with Cr (III), Fe (III), Cu (II), and Zn (II) nitrates in a 1:2 (L: metal) ratio. Through the use of several analytical and spectral methods, the structures of all compounds were determined. It was determined that the novel ligand functions through O2N2 sites as a neutral tetradentate. The thermal stability and the thermodynamic parameters were evaluated using thermal gravimetric analysis and the Coats-Redfern equations. Powder X-ray diffraction investigation revealed the type of unit cell and the degree of crystallinity. The complexes were further tested for their antibacterial efficacy, with molecular simulation using several proteins demonstrating the strongest action against a range of pathogens. Optimization for all compounds were made through the basis set DFT/B3LYP/LANL2DZ to find the theoretical stability, FMO orbitals, energy gaps, molecular electrostatic potentials (MEPs), and evaluate physical parameter. Here, the electrochemical properties of the metal complexes were investigated using cyclic voltammetry and electrochemical impedance spectroscopy methods. Additionally, [Cr2(L)(NO3)4(H2O)4](NO3)2 complex has been authorized that has high electrocatalytic characteristics, making it attractive for use in supercapacitor applications.