Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations

Abstract

The behavior of two antidiabetic drugs namely N-[(butylamino) carbonyl]-4-methylbenzenesulfonamide or tolbutamide and N-(hexahydrocyclopentapyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide or gliclazide was theoretically evaluated by the Density Functional Theory (DFT) and the Quantitative Structure Property Relationship (QSPR) methods. Theoretical calculations showed a clear correlation between the descriptor parameters and the inhibition efficicencies. It also permitted to identify the reactivity sites. The results reveal that the molecules studied are good inhibitors of aluminium corrosion in 1M hydrochloric acid. Finally, the Quantitative Structure Property Relationship allowed to find the appropriate set of parameters establishing the relationship between the inhibition efficiency and the molecular descriptors.