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Inhibitory effect of some benzothiazole derivatives on corrosion of mild steel: A computational study | ||
| Iranian Journal of Science | ||
| مقاله 10، دوره 39، شماره 3، آذر 2015، صفحه 311-324 اصل مقاله (786.8 K) | ||
| نوع مقاله: Regular Paper | ||
| شناسه دیجیتال (DOI): 10.22099/ijsts.2015.3156 | ||
| نویسندگان | ||
| M. Dehdab1؛ M. Shahraki1؛ S. M. Habibi-Khorassani* 2 | ||
| 1Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, P. O. Box 98135-674, Zahedan, Iran | ||
| 2Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, P. O. Box 98135-674, Zahedan, Iran | ||
| چکیده | ||
| Inhibitory Effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (BTA), 6-methyl-1, 3-benzothiazol-2-amine (MBTA) and 2-amino-1, 3-benzothiazole-6-thiol (TBTA)) on corrosion of carbon steel has been studied using density functional theory (DFT) method in gas and aqueous phases. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), polarizability (α), surface area and total negative charges on atoms (TNC) have been calculated at the B3LYP level of theory with 6-311++G** basis set. The Mulliken charges of the molecules were also computed and Atoms-in-Molecule (AIM) method suggested the Fe-inhibitor interactions in these compounds are partially covalent and partially electrostatic. In good agreement with the experimental data, theoretical results showed the order of inhibitory efficiency is TBTA > MBTA > BTA. | ||
| کلیدواژهها | ||
| Corrosion؛ inhibitor؛ Benzothiazol؛ DFT؛ AIM | ||
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