Theoretical evaluation of the inhibition properties of two thiophene derivatives on corrosion of carbon steel in acidic media

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dc.authorid0000-0001-9310-5407en_US
dc.contributor.authorGece, Ender Gökhan
dc.date.accessioned2021-03-20T20:15:48Z
dc.date.available2021-03-20T20:15:48Z
dc.date.issued2013
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractThe density functional theory at the B3LYP/6-311G++(d,p) basis set level calculations were performed on two thiophene derivatives used as corrosion inhibitors, namely 2-methylthiophene and 2-(aminomethyl)thiophene, to investigate the correlation between its molecular structure and the corresponding inhibition efficiency (IE%). Quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (E), dipole moment (mu), electronegativity (), hardness (), and the fraction of electrons transferred from the inhibitor molecule to the metal surface (N), have been calculated. A good correlation between the theoretical data and the experimental results was found.en_US
dc.identifier.doi10.1002/maco.201106482en_US
dc.identifier.endpage944en_US
dc.identifier.issn0947-5117
dc.identifier.issn1521-4176
dc.identifier.issue10en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage940en_US
dc.identifier.urihttp://doi.org/10.1002/maco.201106482
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1238
dc.identifier.volume64en_US
dc.identifier.wosWOS:000327742100011en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorGece, Ender Gökhan
dc.language.isoenen_US
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofMaterials And Corrosion-Werkstoffe Und Korrosionen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectcorrosion inhibitoren_US
dc.subjectquantum chemical calculationsen_US
dc.subjectthiopheneen_US
dc.titleTheoretical evaluation of the inhibition properties of two thiophene derivatives on corrosion of carbon steel in acidic mediaen_US
dc.typeArticleen_US

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