Theoretical predictions of anti-corrosive properties of THAM and its derivatives
Artykuł w czasopiśmie
MNiSW
25
Lista A
| Status: | |
| Autorzy: | Malinowski Szymon, Jaroszyńska-Wolińska Justyna, Herbert Tony |
| Dyscypliny: | |
| Aby zobaczyć szczegóły należy się zalogować. | |
| Rok wydania: | 2018 |
| Wersja dokumentu: | Drukowana | Elektroniczna |
| Język: | angielski |
| Numer czasopisma: | 1 |
| Wolumen/Tom: | 24 |
| Strony: | 1 - 12 |
| Impact Factor: | 1,335 |
| Web of Science® Times Cited: | 21 |
| Scopus® Cytowania: | 25 |
| Bazy: | Web of Science | Scopus | Web of Science Core Collection | Science Citation Index Expanded (SciSearch) | Journal Citation Reports/Science Edition | Medline | Chemical Abstracts Service (CAS) | Google Scholar | |
| Efekt badań statutowych | NIE |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | NIE |
| Abstrakty: | angielski |
| We present quantum chemical theoretical estimations of the anti-corrosive properties of THAM (tris(hydroxymethyl)aminomethane) and three derivatives that differ in the number of benzene rings: THAM-1 (2-amino-3-hydroxy-2-(hydroxymethyl) propylobenzoate), THAM-2 (2-amino-2-(hydroxymetyl)prapan-1,3-diyldibenzoate) and THAM-3 (2-amino-propan-1,2,3-triyltribenzoate). Fourteen exchange-correlation functionals based on the density functional theory (DFT) were chosen for quantum chemical study of THAM derivatives. The objective was to examine the effect of benzene rings on potential anti-corrosive properties of THAM compounds. The results indicate that the addition of benzene rings in THAM derivatives is likely to significantly enhance electrostatic bonding of a THAM-based coating to a presented metal surface and, thus, its adhesion and long-term effect in corrosion inhibition. Whereas it is clear that all three derivatives appear to be superior in their bonding characteristics to pure THAM, the potential order of merit between the three is less clear, although THAM-3 presents as possibly superior. |
