Synthesis, characterization, NLO properties, antimicrobial, CT-DNA binding and DFT modeling of Ni(II), Pd(II), Pt(II), Mo(IV) and Ru(I) complexes with NOS Schiff base

Thermal reaction of Ni(NO3)(2)center dot 6H(2)O, PdCl2, PtCl2, Mo(CO)(6) and Ru-3(CO)(12) with the prepared Schiff base ligand N-(2-hydroxy-1-naphthylidene)-2-aminothiophenol (H2L) resulted in the formation of the five complexes; [Ni(HL)(2)], 1; [Pt(H2L)Cl-2], 2; [Pd-2(HL)(2)Cl-2], 3; [MO(O-2)(H2L)], 4; and [Ru(CO)(3)(HL)], 5. The studied compounds were characterized using different spectroscopic techniques (IR, H-1 NMR, mass) elemental analyses, magnetic measurement, molar conductance, and thermal analysis. The kinetic and thermodynamic parameters of the complexes were computed. The geometry of studied 1:1 Pt(II)-, Pd(II)-Mo(IV)- and Ru(I)- complexes and 1:2 Ni(II)- complex were investigated at the B3LYP/GENECP level of theory. The geometries of the studied complexes are non-planner as indicated from the dihedral angles between central metal ion and coordinated atoms of the ligand. DFT calculations have been also carried out to calculate the global properties; hardness (eta)), global softness (S) and electronegativity (chi). The mean first-order hyperpolarizability () was calculated and compared with Urea as a reference material. The results of the mean first-order hyperpolarizability () showed that the ligand and the studied complexes are excellent candidates to NLO materials. Also, the interaction of the reported compounds with calf thymus DNA (CT-DNA) by different techniques revealed that the complexes could bind to CT-DNA by intercalative mode. The binding of the reported complexes to calf thymus DNA has been investigated using fluorescence and UV-Vis absorption spectra. The results indicated a much lower binding affinity of the ligand than that of the complexes. Biological activities of the compounds have been studied. (C) 2018 Published by Elsevier B.V.