Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
Artykuł w czasopiśmie
MNiSW
140
Lista 2021
| Status: | |
| Autorzy: | Malinowski Szymon, Wróbel Michał, Woszuk Agnieszka |
| Dyscypliny: | |
| Aby zobaczyć szczegóły należy się zalogować. | |
| Rok wydania: | 2021 |
| Wersja dokumentu: | Drukowana | Elektroniczna |
| Język: | angielski |
| Numer czasopisma: | 20 |
| Wolumen/Tom: | 14 |
| Numer artykułu: | 6197 |
| Strony: | 1 - 23 |
| Impact Factor: | 3,748 |
| Web of Science® Times Cited: | 20 |
| Scopus® Cytowania: | 23 |
| Bazy: | Web of Science | Scopus |
| Efekt badań statutowych | NIE |
| Finansowanie: | The study was supported by ILT discipline subvention No.: FD-20/IL/4/034, No.: FD-20/IL/4/065 and FD-20/IL/4/063. |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | TAK |
| Licencja: | |
| Sposób udostępnienia: | Witryna wydawcy |
| Wersja tekstu: | Ostateczna wersja opublikowana |
| Czas opublikowania: | W momencie opublikowania |
| Data opublikowania w OA: | 19 października 2021 |
| Abstrakty: | angielski |
| Destructive corrosion processes lead to the loss of primary mechanical properties of metal construction materials, which generates additional costs during their maintenance connected with repairs and protection. The effectiveness of corrosion inhibitors can be determined by using many methods, in particular quantum chemical modeling. The subject of the theoretical analyses presented in this work involves the anticorrosion properties of amines with various chemical structures. Evaluation of the corrosion inhibition properties of selected amines was performed on the basis of the HOMO–LUMO energy gap, dipole moment (µ), electronegativity (χ) determined as a result of the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO). Moreover, the HSAB (Hard and Soft Acids and Bases) theory was used to explain the reactivity of the analyzed amines, while the Mulliken population analysis was used to determine their electrostatic interactions with the surface of protected metal. The obtained results indicate that the protonation reaction of aliphatic amines leads to a change in the nature of the formation of a coordination bond with the surface of the protected metal. In turn, the quantum chemical calculations showed that the protonation reaction of aliphatic amines leads to a decrease in their corrosion inhibition efficiency. Most of the analyzed parameters indicated that tertiary amines are characterized by the highest corrosion inhibition efficiency. |
