Квантові обчислення та теорія функціоналу густини щодо ефективності інгібування корозії сполуками BIA, HBT, MBI та PIZ
This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By using simulation, it was possible to have a complete relationship with the experimental work because the results were completely consi...
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| Datum: | 2023 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | Englisch |
| Veröffentlicht: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2023
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| Schlagworte: | |
| Online Zugang: | https://www.cpts.com.ua/index.php/cpts/article/view/669 |
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| Назва журналу: | Chemistry, Physics and Technology of Surface |
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Chemistry, Physics and Technology of Surface| Zusammenfassung: | This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By using simulation, it was possible to have a complete relationship with the experimental work because the results were completely consistent. Density functional theory (DFT) and Monte Carlo simulations were used to calculate several quantum chemical parameters. The molecules are simulated using quantum chemical calculations with Gaussian09 software. Fundamental factors determining the corrosion order of molecules are the highest-energy occupied and lowest-energy unoccupied molecular orbitals (HOMO and LUMO), frontier molecular orbital energy, back donating energy, electrophilicity, nucleophilicity, energy gap ?E, absolute electronegativity (?), softness, the number of electrons (?N) transferred from inhibitors to iron, the dipole moment (?), the global hardness (?) and the total energy. |
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