Theoretical evaluation of corrosion inhibition performance of imidazoline compounds with different hydrophilic groups

Corrosion inhibition performance of four 1-R-2-undecyl-imidazoline compounds (RCH2COOH (A), CH2CH2OH (B), CH2CH2NH2 (C) and H (D)) for carbon steel was evaluated by quantum chemistry and molecular mechanics methods. Results indicated that the hydrophilic groups (R) have remarkable influence on molecular reactivity, binding strength between self-assembled monolayer (SAM) and Fe surface, and compactness of the inhibitor SAM. The inhibition...