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

• DOI: 10.1016/j.corsci.2010.09.007
• Publication Date: 2010-09-17T10:03:43Z
• Authors: Jun Zhang; Guimin Qiao; Songqing Hu; Youguo Yan; Zhenjia Ren; Lijun Yu
• Keywords: 0202 electrical engineering, electronic engineering, information engineering; 02 engineering and technology

Abstract Corrosion inhibition performance of four 1-R-2-undecyl-imidazoline compounds (R CH 2 COOH (A), CH 2 CH 2 OH (B), CH 2 CH 2 NH 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.