Iron is one of the widely used metals in industry. For that reason, the prevention of the corrosion of such metals via new designed inhibitor systems is among the interest of corrosion scientists. In the present paper, we investigated the corrosion inhibition performance of 2-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (A), 4-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (B), 4-((4-nitrophenoxy) methyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole (C), 4-methyl-7-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy)-2H-chromen-2-one (D) against iron corrosion. For the mentioned inhibitor systems, important reactivity descriptors like frontier orbital energies, chemical potential, electronegativity, hardness, softness, polarizability, dipole moment, back-donation energy, electrophilicity, electroaccepting power and electrodonating power were calculated and discussed. Calculations were repeated using various methods and basis sets in different phases. The chemical reactivities of the inhibitors were predicted in the light of well-known electronic structure rules like Maximum Hardness and Minimum Polarizability Principles. The obtained data showed that the best corrosion inhibitor among them is molecule D while the most stable molecule is molecule C. The theoretical data support the experimental observations.
DFT Electronic Structure Corrosion inhibitor Thiazole derivatives
Birincil Dil | İngilizce |
---|---|
Konular | Fiziksel Organik Kimya |
Bölüm | Natural Sciences |
Yazarlar | |
Yayımlanma Tarihi | 29 Eylül 2023 |
Gönderilme Tarihi | 20 Temmuz 2023 |
Kabul Tarihi | 21 Eylül 2023 |
Yayımlandığı Sayı | Yıl 2023Cilt: 44 Sayı: 3 |