Computational Study of Some Heterocyclic Compounds as Anti-corrosion Agents for Aluminum using DFT Method

DFT Calculations were performed on Oxazole, Pyrazole, Imidazole, Isoxazole, Thiazole and Isothiazole as corrosion inhibitors for Al with full optimization of geometries in DFT-B3LYP/6-31 G*Level (d, P( to find a relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest molecular orbital that is occupied (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO–HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index. In order to know the relationship of molecular structure and corrosion inhibition on surface of the quantum chemical parameters, boundary orbital's isothiazole has been found the highest anti-corrosion efficiency as compared to other.