A theoretical study of some hydroxamic acids as corrosion inhibitors for carbon steel

The corrosion inhibition characteristics of two hydroxamic acids, i.e., oxalyl-dihydroxamic acid (C2) and pimeloyl-1,5-di-hydroxamic acid (C7), on carbon steel has been studied using density functional theory (DFT). Quantum chemical parameters such as highest occupied molecular orbital energy (E_HOMO), lowest unoccupied molecular orbital energy (E_LUMO), and energy gap (ΔE) have been calculated using B3LYP/6-31 + G∗∗ basis set. The relationship between the inhibition efficiency and quantum chemical parameters has been discussed in order to elucidate the inhibition mechanism of these compounds.