Corrosion Inhibitive Potentials of Some Amino Acid Derivatives of ۱,۴-Naphthoquinone–DFT Calculations

The ability of metallic compounds to be corroded when they react with the environment has been of interest as they are used in various industries and domestic applications. The corrosion inhibitive potentials of some amino acid derivatives of ۱,۴-naphthoquinone were studied using density functional theory by calculating their electronic properties and reactivity descriptors. The energy band gaps followed the order: E ˃ C ˃ A > F ˃ B ˃ D, suggesting that molecules B and D would react better compared with that of the other molecules. Therefore, their ability to shield metals' surface from rusting is better than others. The charge distribution showed that the compounds have sites that can donate and receive electrons via back donation, a condition that cut out for corrosion inhibition mechanisms very well. Also, the values of the fraction of electrons transferred suggest that the molecules have potential      as good inhibitors.

کلیدواژه ها:

Rusting ، Organic corrosion inhibitors ، Amino acid derivatives of ۱ ، ۴-naphthoquinone ، Density functional theory ، Fukui indices