Inhibition of steel corrosion by some schiff and mannich bases: A theoretical evaluation

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dc.authorid0000-0001-9310-5407en_US
dc.authorscopusid25121236900en_US
dc.contributor.authorGece, Ender Gökhan
dc.date.accessioned2022-04-11T13:03:34Z
dc.date.available2022-04-11T13:03:34Z
dc.date.issued2021en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractThere is no doubt that the value and importance of using computational methods in corrosion science are becoming gradually recognized. Drilling deeper into the thought that certain molecular electronic descriptors such as ionization potential, electron affinity, HOMO-LUMO gap and dipole moment matter, because they present a unique solution to comprehend the inhibition properties of corrosion inhibitors, leads us to a further quandary. The reliability of such parameters is the subject of acrimonious debate, and thus, the present study is an extension of this attempt to contemplate earlier experimental results reported for some Schiff and Mannich bases as corrosion inhibitors for steel in neutral aqueous solutions by using density functional theory calculations. Due to the sources of uncertainties like the structure of the molecular model, the description of environmental efforts and errors related to the nature of quantum chemical methods, it was inferred that no coherent picture could be emerged about the corrosion inhibition properties of the studied compounds through calculated descriptors. © 2021 Ukrainian State University of Chemical Technology.en_US
dc.identifier.doi10.32434/0321-4095-2021-137-4-27-34en_US
dc.identifier.endpage34en_US
dc.identifier.issn03214095
dc.identifier.issue4en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage27en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1893
dc.identifier.volume2021en_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorGece, Ender Gökhan
dc.language.isoenen_US
dc.publisherUkrainian State University of Chemical Technology
dc.relation.ispartofVoprosy Khimii i Khimicheskoi Tekhnologiien_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCarbon steelen_US
dc.subjectCorrosionen_US
dc.subjectDensity functional theoryen_US
dc.subjectInhibitoren_US
dc.subjectMannich baseen_US
dc.subjectSchiff baseen_US
dc.titleInhibition of steel corrosion by some schiff and mannich bases: A theoretical evaluationen_US
dc.typeArticleen_US

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