An experimental and theoretical study of the 2-(5-amino-l5354-thiadiazol-2-yl)‎ phenol and some of its transition metal complexes

Abstract EN

The present work includes the preparation and characterization of 2-(5-Amino-l, 3, 4-thiadiazol-2-yl) phenol.

New complexes were prepared from the reaction of the ligand with the metal salts (CrCl3.

6H20, MnCl2.

4H20, FeCl3, CoCl2.6H20, NiCl2.6H20, CuCl2.2H20 and ZnCl2.

2H20).

Elemental analysis (C.H.N.S.), Infrared (IR) spectroscopy, UV-Visible spectroscopy, atomic absorption, magnetic susceptibility, molar ratio and molar conductivity techniques were used to characterize the structuraliomiula of-these chelate complexes.

The ab initio method at the high level was used to calculate the electronic spectra and infrared spectra for the ligand, and for addition to all Zinc (II) complexes.

Moreover the Semi-empirical PM3 method was used to calculate the total energies (binding energy, complexation energy and the enthalpies of formation), electronic spectra, infrared spectra, and bond length for the ligand and their metal complexes which give excellent agreement with the experimental data.