Synthesis, spectral identification, electrochemical behavior and theoretical investigation of new zinc complexes of bis((E) 3-(2-nitrophenyl)-2-propenal)propane-1,2-diimine.

Synthesis, spectroscopic, electrochemical behavior and theoretical investigation of some zinc complexes of a new Schiff base ligand of bis((E) 3-(2-nitrophenyl)-2-propenal)propane-1,2-diimine (L) with a general formula of ZnLX(2)(X=Cl(-), Br(-), I(-), SCN(-) and N(3)(-)) are described. The ligand and its complexes were identified by elemental analysis, molar conductivity, UV-Visible spectra, FT-IR spectra, (1)H NMR and (13)C NMR spectra. The complexes were found to be molecular and non-electrolyte based on conductivity measurement. The spectral data confirm coordination of ligand and anions(X(-)) to zinc ion center. Electrochemical behavior of ligand and complexes were investigated by cyclic voltammetry technique exhibiting different redox behavior of complexes with respect to free ligand so that the ligand and complexes showed quasi-reversible and irreversible electron transfer processes respectively. Molecular structures of the ligand and complexes have been optimized at the UB3LYP/LANL2MB(*) level of theory. Accordingly some theoretical thermodynamical and/or structural parameters such as HF-energy, Gibbs free energy, enthalpy, selected bond distances, bond angles and torsion angles of optimized structures are presented.