الفهرس | Only 14 pages are availabe for public view |
Abstract This thesis examined the redox behaviors at different temperatures for solutions of salts (ammonium metavanadate, cadmium chloride and nickel sulfate) using cyclic voltammetry in absence and in the presence of some organic compounds such as oxalic acid, methylene blue and prepared ligand EHTA in various electrolyte solutions using glassy carbon electrode and gold electrode as the working electrode. The results obtained were used to calculate of diffusion coefficients, rate of electron transfer constant, surface coverage, amount of cathodic and anodic electricity as well as calculations of Gibbs free energies and stability constants for the interaction of the transition elements (under-study) with some organic compounds and the Suggestion of the electrochemical reaction mechanism. Also, this thesis deals with the study of different quantum chemical calculations using Gaussian 09 program and set DFT B3LYP/6-311 G method of calculation. The molecular structure, bond length of EHTA, different thermal properties such as thermal energy, heat capacity at constant volume, data of different vibration bonds and molecular electrostatic potential were examined from the calculations of EHTA ligand, from these results were proved the stability and the activity of the new prepared EHTA ligand. Molecular Docking was done to test the activity of EHTA to Escherichia coli 3x21–oxidoreductase and the human liver cancer (3cmf). This thesis has shown many thermodynamic and kinetic coefficients of some transition elements and various atomic studies to try to use them in studying the different behavior of some ions used that are important biologically, environmental and geometrically. |