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

Abstract

Corrosion inhibition performance of four 1-R-2-undecyl-imidazoline compounds (R CH 2COOH (A), CH 2CH 2OH (B), CH 2CH 2NH 2 (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 efficiency evaluated via theoretical methods was well accorded with reported experimental ones, following the same order as A > B > C > D. This research might provide a theoretical inhibition performance evaluation approach for homologous inhibitors.