Theoretical Investigation of Inhibition Efficiencies of Some Schiff Bases as Corrosion Inhibitors of Aluminum

The relationships between corrosion inhibition performance of four kinds of Schiff base inhibitors and their molecular electronic properties have been studied by quantum chemistry method at the level of DFT/B3LYP with the 6-31+G (d, p) base sets. The relationships between the corrosion inhibitor efficiency (IE) and the result of calculation are discussed using linear regression analysis to determine the most effective parameter on inhibition efficiency, and the regression equations find that the corrosion inhibition performances of these inhibitors have a good linear relationship to total charge of -CH=N- group. In the mean time, the study of the interaction between inhibitors and Al(100) surface shows there are some electrons transferred from inhibitors to the surface, so after adsorption the inhibitor cannot capture electronics from Al and lead corrosion, and it could play a protective effect on the metal surface. Finally, this research might provide a theoretical inhibition performance prediction approach for new homologous inhibitors.