Spectroscopic, DNA binding ability, biological activity, DFT calculations and non linear optical properties (NLO) of novel Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes with ONS Schiff base

The reaction of Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) with the synthesized N-(2-hydroxy-1naphthylidene)-2-aminothiophenol Schiff base ligand (H2L) at room temperature resulted in the formation of the five complexes; [Co(HL)(2)]H2O, 1; [M(HL)(2)] (M = Cu, Zn and Cd), (2-4) and [Hg(HL)Cl], 5. The ligand and its complexes were characterized based on elemental analyses, IR, H-1 NMR, magnetic measurement, molar conductance, and thermal analysis. Coats and Redfern method was used to compute the kinetic and thermodynamic parameters. Antimicrobial activities of H2L and its complexes have been studied. The binding of Co(II), Cu(II) and Zn(II) complexes to calf thymus DNA (CT-DNA) has been investigated using UV Vis and fluorescence absorption spectra. The results indicated that the ligand and its complexes may bind to DNA by intercalation modes, with a much higher binding affinity of the complexes than that of the ligand. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory, and it was found that these geometries are nonlinear. The calculated E-HOMO and E-LUMO energies of the studied complexes can be used to calculate the global properties. The calculated nonlinear optical parameters (NLO); first order hyperpolarizibility (beta) of the studied complexes show promising optical properties. (C) 2017 Elsevier B.V. All rights reserved.