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    A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER
    (Ankara Üniversitesi, 2025) Gece, Gökhan; Bilgiç, Semra
    The most popular and accessible corrosion inhibitors, i.e., silicates, chromates, phosphates, nitrites, amines, and numerous formulations based on these compounds, are toxic and fail to produce a universal effect. Amino acids and their derivatives are non-toxic, relatively cheap, biodegradable compounds. These molecules can form a barrier through adsorption on the copper surface to reduce the corrosion, and it has been observed that the adsorption depends mainly on the coordination of bidentate ligands, which occurs through an amino or carboxyl group and thiol group -SH. In recent years, there has been considerable progress in the description of the structure and inhibition properties of corrosion inhibitors by using quantum chemical calculations. In this study, the molecular and electronic structures of N-acetylcysteine and D-penicillamine have been justified by comparing the theoretical data from the density functional theory (DFT) method with experimental corrosion inhibition efficiencies. The theoretical results were found to be consistent with the reported experimental data.
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    Anti-corrosion characteristics of ampicillin and flucloxacillin drugs: A theoretical study
    (Ankara Üniversitesi, 2023) Gece, Gökhan; Bilgiç, Semra
    To determine the inhibition efficiency of a corrosion inhibitor, multiple experimental measurements need to be carried out, which is a time-consuming and resource-intensive task. On the other hand, quantum chemical methods are useful research tools for corrosion scientists. In this study, the corrosion inhibition effects of ampicillin and flucloxacillin at the molecular level were evaluated considering some descriptors by density functional theory (DFT) at B3LYP/6-311++G(d,p) level.
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    PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS
    (Ankara Üniversitesi, 2019) Gece, Gökhan; Bilgiç, Semra
    Density functional theory (DFT) calculations on pyrrole oligomers were carried out at the B3LYP/6-311+G(d,p) level to search the relationship between the molecular structure and corrosion inhibition. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO) and dipole moment were computed. It was found that these electronic values can explain some features of the inhibition phenomena.