Quantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium

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dc.contributor.authorEbenso, Eno E.
dc.contributor.authorKabanda, Mwadham M.
dc.contributor.authorArslan, Taner
dc.contributor.authorSaracoglu, Murat
dc.contributor.authorKandemirli, Fatma
dc.contributor.authorMurulana, Lutendo C.
dc.contributor.authorSingh, Ashish K.
dc.date.accessioned2024-11-07T10:40:01Z
dc.date.available2024-11-07T10:40:01Z
dc.date.issued2012
dc.departmentNiğde Ömer Halisdemir Üniversitesi
dc.description.abstractThe Density Functional Theory (DFT) and ab initio (HF and MP2) calculations were performed on the quinoline molecule (QL) and its derivatives, namely quinaldine (QLD) and quinaldic acid (QLDA) to investigate their possible role as corrosion inhibitors for mild steel in acidic medium. Calculations were done for non-protonated and protonated forms in vacuo and in water. Some quantum chemical parameters were calculated and discussed in order to provide insight into the reactivity and selectivity of the molecules. The performance of the different calculation methods were also compared with available experimental data. The results show that DFT/B3LYP basis set is adequate in describing the geometry and quantum chemical parameters of the studied systems. Both experimental and theoretical results established that QLDA has the highest inhibition efficiency. A comparison in the trends of the quantum chemical parameters in water solution and in vacuo shows minimal influence of the solvent effects. © 2012 by ESG.
dc.description.sponsorshipNational Research Foundation, NRF
dc.identifier.endpage5676
dc.identifier.issn1452-3981
dc.identifier.issue6
dc.identifier.scopus2-s2.0-84862752031
dc.identifier.scopusqualityQ3
dc.identifier.startpage5643
dc.identifier.urihttps://hdl.handle.net/11480/11347
dc.identifier.volume7
dc.indekslendigikaynakScopus
dc.language.isoen
dc.relation.ispartofInternational Journal of Electrochemical Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241106
dc.subjectAb initio
dc.subjectDFT
dc.subjectQuinaldic acid
dc.subjectQuinaldine
dc.subjectQuinoline
dc.subjectReactivity descriptors
dc.subjectSolute-solvent
dc.titleQuantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium
dc.typeArticle

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