دورية أكاديمية
Quantum Chemical Studies on the Inhibiting Effect of Bipyrazoles on Steel Corrosion in HCl
| العنوان: | Quantum Chemical Studies on the Inhibiting Effect of Bipyrazoles on Steel Corrosion in HCl |
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| المؤلفون: | K. Laarej, M. Bouachrine, S. Radi, S. Kertit, B. Hammouti |
| المصدر: | E-Journal of Chemistry, Vol 7, Iss 2, Pp 419-424 (2010) |
| بيانات النشر: | Wiley, 2010. |
| سنة النشر: | 2010 |
| المجموعة: | LCC:Chemistry |
| مصطلحات موضوعية: | Chemistry, QD1-999 |
| الوصف: | Correlation of the efficacy of some bipyrazoles, N,N-bis(3,5-dimethyl-pyrazol-1-ylmethyl)-cyclohexylamine (Bip 1), N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)-ethanolamine (Bip 2), N,N-bis(3,5-dimethylpyrazol-1-ylmethyl) allylamine (Bip 3) and N,N-bis(3-carboethoxy-5-methylpyrazol-1-ylmethyl)-cyclohexylamine (Bip 4), against the corrosion of mild steel in HCl is discussed using density functional approach B3LYP/6-31G(d) calculations. The bipyrazole inhibitors exhibited the highest inhibition efficiency. The quantum chemical parameters calculated are, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the gap energy (ΔE), the dipole moment (μ), the softness (σ) and the total energy (TE). |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 0973-4945 2090-9810 |
| Relation: | https://doaj.org/toc/0973-4945; https://doaj.org/toc/2090-9810 |
| DOI: | 10.1155/2010/273206 |
| URL الوصول: | https://doaj.org/article/adcd59b3edf6469681b1c798a36bbe54 |
| رقم الأكسشن: | edsdoj.59b3edf6469681b1c798a36bbe54 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 09734945 20909810 |
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| DOI: | 10.1155/2010/273206 |