Akademik Veri Yönetim Sistemi
PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES, cilt.60, ss.291-303, 2024 (SCI-Expanded)
Some long chain fatty acid oxadiazoles are good corrosion inhibitors in the presence of acidic environment for mild steel and N80 steel surfaces. In this study, 2-undecane-5-mercapto-1-oxa-3,4-diazole-2-
thiol(thione) (UMOD), 2-heptadecene-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (HMOD) and 2-
decene-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (DMOD) as neutral and protonated forms in gas and
aqueous phases have been studied using density functional theory (DFT) with the B3LYP/6-311G level calculations. In addition, the inhibitive effect of studied inhibitors against the corrosion of neutral iron surface is
studied in aqueous phases by means of same calculation method. The calculations were made for both molecule
structures, since the molecules examined show thione-thiol tautomerism. Optimized molecular structure, highest occupied molecular energy level (EHOMO), lowest unoccupied molecular energy level (ELUMO), the energy
gap between ELUMO and EHOMO (∆ELUMO–HOMO), electronegativity (χ), hardness (η), softness (σ), dipole
moment (μ), the fraction of electrons transferred from the inhibitor to metal surface, surface (ΔN) were correlated to corrosion inhibition efficiency of studied compounds and the results were interpreted. Molecular electrostatic potential (MEP) distributions of some long chain fatty acid oxadiazoles have been studied.