Synthesis, Characterization and Theoretical Modelling Studies of Some Transition Metal Complexes with Mixed Chelating Drugs

Abstract

The solid complexes formed between Mn2+. Fe3+, Ni2+, Cu2+, Zn2+ and VO23+ with Enrofloxacine-L-Ascorbic acid (Enro-Asc) and Levofloxacine-L-Ascorbic acid (Levo-Asc) as mixed drugs were prepared in the solid state. The chemical structure of the synthesised complexes were elucidated using different chemical and physical techniques which proved the formation of complexes with stoichiometric ratios Enro:Asc:M and Levo:Asc:M (1:1:1). Elemental analysis and molar conductivity showed satisfactory agreement between the proposed and found formulae, while IR and electronic absorption spectra proved the mode of bonding and the expected d-d transitions within the metal ions. Some quantum chemical and energetic parameters of the free drug and their metal complexes were calculated using DMOL3 program shaped for wide scale Density Function Theory (DFT). Molecular modeling software calculation provided graphical images of electron charge density by representing the presence of high or low electron density in a particular position of molecules. The total density, Deformation density and 3D plots frontier orbital energies using DFT method for free drugs and their mixed complexes were determined.