Comparative, synthesis, ADME studies, and electrochemical studies, of the divalent and monovalent binuclear complexes of malonate derivatives

Abstract

Three new Co(II), Ni(II), and Ag(I) complexes were synthesized from the reacting of N1,N3-bis(4-phenylthiazol-2- yl)malonamide L ligand with their nitrate salt. The structures of the novelty produced compounds were recognized using elemental analysis, IR, UV–visible, mass spectra, 1H NMR, SEM, and XRD, in addition to TGA, magnetic and molar conductance evaluation. The ligand acts as a neutral tetradentate through O2N2 sites from the carbonyl oxygen and thiazole nitrogen. TGA investigation helped in determining the thermal stability of all coordination compounds, while thermodynamic and the kinetic parameters were computed using Coats-Redfern method. XRD investigations were used to determine the degree of crystallinity and the unit cell of all coordination compounds. Additionally, the in-silico studies of these complexes showed same properties of Ni(II) and Co (II) complexes rather than Ag(I) complexes with different TPSA(Å2) surface. Furthermore, optimization for all novel metal complexes was performed using a DFT/ B3LYP/LANL2DZ basis set to theoretically test the stability of these complexes and discover FMO orbitals, energy gap, MEP, and physical parameters computation. Cyclic voltammetry and electrochemical impedance spectroscopy used for electrochemical characterization of new synthesized complexes. High electrocatalytic properties were obtained for Ag(I) complex. Accordingly, the Ag complex has great application prospects in the supercapacitors field.