Spectroscopic studies, Density Functional Theory calculations, and non‐linear optical properties of binuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes of OONN Schiff base ligand

Abstract

AbstractThe binuclear complexes of Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) with 2‐[3‐(benzylideneamino)‐2‐(benzylidenehydrazono)‐4‐oxothiazolidin‐5‐yl] acetic acid ligand (HL) were prepared and their stoichiometry was determined by elemental analysis. The stereochemistry of the studied binuclear metal complexes was confirmed by analyzing their infrared spectra, 1H NMR, and magnetic moment. Thermal decomposition studies of the binuclear complexes have been performed to demonstrate the status of water molecules present in these binuclear complexes and their general decomposition pattern. The equilibrium geometry of the ligand and its studied complexes were calculated using density function theory (DFT) calculations at the B3LYP/GENECP level of the theory. The results show that the ligand and its complexes are nonplanar structures as indicated from the values of the dihedral angles. Extent of distortion from regular geometry has been performed and discussed in terms of the values of the angles between the central metals and the coordinated sites. The EHOMO and ELUMO energies of the studied ligand and its complexes are used to calculate the global properties. The nonlinear optical parameters (NLO), anisotropy of the polarizibility (Δα), and the mean first‐order hyperpolarizability (<β>) were calculated. The (<β>) values were compared with Urea as a reference molecule and the results of (<β>) values showed that the ligand and the studied complexes have good NLO behaviors.