DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

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Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi
Volume:13 Issue:4
DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

Authors : Mehmet Erman Mert, Başak Doğru Mert

Pages : 1408-1419

Doi:10.28948/ngumuh.1506838

View : 91 | Download : 96

Publication Date : 2024-10-15

Article Type : Research Paper

Abstract :Schiff bases are important in corrosion inhibition due to their ability to form stable complexes with metal ions and create protective layers on metal surfaces, thereby extending the lifespan of structural materials in various industrial applications. In this study the Salicylideneaniline and its derivatives were analyzed as corrosion inhibitor versus mild steel corrosion via DFT analysis. The eight molecules were chosen; salicylideneaniline, 2-(benzylideneamino)phenol, 4-(benzylideneamino)phenol, 2-phenyldiazenylphenol, 2-Phenylazo-4-methylphenol, 3-methyl-2-phenyldiazenyl phenol, 2-[(2-methylphenyl)diazenyl]phenol, 4-phenyldiazenylbenzene-1,3-diol), for this purpose. The Gaussian 03 program and the 6-311++G (d, p) basis set was used. Electronic properties such as the energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), energy gap (∆E) between LUMO and HOMO, dipole moment, and charges on the backbone atoms, ESP were determined.
Keywords : Korozyon, yeşil inhibitör, DFT, ESP

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