A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER

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dc.contributor.authorGece, Gökhan
dc.contributor.authorBilgiç, Semra
dc.date.accessioned2026-02-08T15:03:04Z
dc.date.available2026-02-08T15:03:04Z
dc.date.issued2025
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe 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.
dc.identifier.endpage9
dc.identifier.issn1303-6017
dc.identifier.issn2687-4806
dc.identifier.issue1
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/20.500.12885/3845
dc.identifier.volume67
dc.language.isoen
dc.publisherAnkara Üniversitesi
dc.relation.ispartofCommunications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
dc.relation.ispartofCommunications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20260207
dc.subjectComputational Chemistry
dc.subjectHesaplamalı Kimya
dc.titleA DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER
dc.typeArticle

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