Molecular-Level Understanding of the Inhibition Efficiency of Some Inhibitors of Zinc Corrosion by Quantum Chemical Approach

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dc.authorid0000-0001-9310-5407en_US
dc.contributor.authorGece, Ender Gökhan
dc.contributor.authorBilgic, Semra
dc.date.accessioned2021-03-20T20:16:04Z
dc.date.available2021-03-20T20:16:04Z
dc.date.issued2012
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstract2-[4-(Methylthio) phenyl] acetohydrazide (HYD) and 5[4-(methylthio)benzyl]-4H-1,2,4-triazole-3-thiol (TRD) are compounds that contain methylthiophenyl moiety and substantially inhibit corrosion of zinc in acidic medium. The relationship between molecular structures and inhibition efficiencies of these intriguing inhibitors remains the subject of intense speculation, as introduction of thiophenyl group in strategic positions of many molecules alters their activity. We have performed density functional theory calculations at the B3LYP/6-311++G(d,p) level to analyze the inhibition mechanisms proposed for these compounds. In agreement with experiments, the results afford a full explanation of the highest efficiency observed for TRD in terms of electronic and structural characteristics.en_US
dc.identifier.doi10.1021/ie302324ben_US
dc.identifier.endpage14120en_US
dc.identifier.issn0888-5885
dc.identifier.issue43en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage14115en_US
dc.identifier.urihttp://doi.org/10.1021/ie302324b
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1269
dc.identifier.volume51en_US
dc.identifier.wosWOS:000310723800029en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorGece, Ender Gökhan
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofIndustrial & Engineering Chemistry Researchen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[No Keywords]en_US
dc.titleMolecular-Level Understanding of the Inhibition Efficiency of Some Inhibitors of Zinc Corrosion by Quantum Chemical Approachen_US
dc.typeArticleen_US

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