Theoretical studies on mild steel corrosion inhibition by 5-substituted 1H-tetrazoles in acidic media

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dc.contributor.authorElusta, Mahmud İbrahim
dc.contributor.authorBaşaran, Murat Alper
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2021-02-19T21:16:10Z
dc.date.available2021-02-19T21:16:10Z
dc.date.issued2019
dc.departmentALKÜ
dc.descriptionBasaran, Murat Alper/0000-0001-9887-5531
dc.description.abstractIn this theoretical study, calculations for the three types of the tetrazole which are 2-(1H-Tetrazole-5-yl)-3-phenylacrylonitrile, 2-(1H-Tetrazole-5-yl)-3-(4-nitrophenylacrylonitrile), and 2-(1H-Tetrazole-5-yl)-3-(4-hydroxyphenyl acrylonitrile) showing the corrosion inhibition efficiency on mild steel in 1M HCl were carried out with the Density Functional Theory (DFT) at the B3LYP functionals with the use of 6-311g (d, p) basis set. Calculated parameters such as E-HOMO, E-LUMO, energy gap, electronegativity (chi), chemical potential (mu), hardness (eta), softness (S), electrophilicity, electrofugality, nucleofugality, Proton affinity, polarizability and hyperpolarizability. The correlation and regression analysis have been conducted to determine which descriptors have effect on inhibition efficiency. Both the theoretical results and experimental data are in accordance based on the inhibition efficiency.
dc.identifier.doi10.20964/2019.03.46
dc.identifier.endpage2756en_US
dc.identifier.issn1452-3981
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage2743en_US
dc.identifier.urihttps://doi.org/10.20964/2019.03.46
dc.identifier.urihttps://hdl.handle.net/20.500.12868/289
dc.identifier.volume14en_US
dc.identifier.wosWOS:000460758200048
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor0-belirlenecek
dc.language.isoen
dc.publisherEsg
dc.relation.ispartofInternational Journal of Electrochemical Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectTheoretical study
dc.subjectinhibition efficiency
dc.subjectcorrosion
dc.subjectDFT
dc.titleTheoretical studies on mild steel corrosion inhibition by 5-substituted 1H-tetrazoles in acidic media
dc.typeArticle

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