科研之友
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摘要
Interaction energies of benzimidazole, aniline and nine of their derivatives on the surface of iron are calculated in hydrochloric acid medium via cluster model by using quantum chemical calculations at DFT level. The interaction energy is then used as a descriptor in a QSIR method for corrosion behavior modeling of the inhibitors in solutions at different concentrations. It is shown that, a combination of interaction energy and three descriptors related to polarizability, electronegativity and 3D structure of inhibitor molecules can excellently describe the corrosion inhibition on iron. The findings are indicative of the effectiveness of the new descriptor.
- 出版日期2012-12
