Characterization of a novel polymeric Zinc (II) complex containing the anti- malarial Quinine as ligand: A Theoretical Approach (Semi-empirical and DFT methods).

Abstract

A novel polymeric zinc (II) complex of quinine, [chlorosulphato (2-ethenyl)-4-azabicyclo [2.2.2]oct5-ylium-(6-methoxyquinolin-4-yl) methanol zinc (II)] has been synthesized and characterized. However, theoretical studies on the geometries, thermodynamic parameters, vibrational frequencies, geometric parameters, dipole moments, and band gaps of the complex were carried out. All these properties were obtained using the AM1, PM3 and DFT methods. Comparisons were made on the calculated bond distances, bond angles, dihedral and vibrational frequencies with the experimental data and it compared favourably well.