Elucidation for coordination features of N-(benzothiazol-2-yl)-3-oxo-3-(2-(3-phenylallylidene)hydrazineyl)propanamide on Co2+, Ni2+and Cu2+: Structural description, DFT geometry optimization, cyclic voltammetry and biological inspection

Abstract

A series of transition metal complexes were prepared through a reaction of novel N-(benzothiazol-2-yl)-3-oxo-3-(2-(3-phenylallylidene)hydrazineyl)propanamide (H2BTOPP) ligand with divalent Co2+, Cu2+, and Ni2+ metal cations. The structures of the complexes were interpreted via several spectroscopic techniques including (FT-IR, UV–Visible, 1H/13C NMR, XRD, MS, EDX, and ESR), besides elemental analysis and magnetic measurements. SEM was subjected to the Schiff base ligand and its complexes to provide a microscopic approach to the surface or near-surface region of a specimen, in addition to clarifying the extent of the change in the ligand surface morphology as a result of the formation of metal complexes. Also, the thermal stability of the synthesized complexes was discussed through (TGA/DTA) techniques. Moreover, computational simulation through (DFT/GGA/RPBE) was applied to the molecular skeleton of all compounds associated with the evaluation of some characters (EHOMO, ELUMO, binding energy, dipole moment, MEP). Furthermore, electrochemical studies included in cyclic voltammetry were measured for Cu2+ in (absence-presence) of the ligand to realize the effect of complexation in solution, kinetic parameter (stability constant), and thermodynamic parameter (Gibbs free energy). Finally, all samples were screened for anti-bacterial against (Bacillus subtilis and Escherichia coli), anti-fungal against (Candida albicans), antioxidant, MTT cytotoxicity, and DNA binding studies to predict the biological activity of the synthesized compounds.