Quantum Chemical Investigations on Quinoline Derivatives as Effective Corrosion Inhibitors for Mild Steel in Acidic Medium

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dc.authorid0000-0002-8773-2700
dc.authorid0000-0002-0411-9258
dc.authorid0000-0002-2700-9529
dc.authorid0000-0001-7412-0791
dc.authorid0000-0001-8581-5636
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.authorEddy, N. O.
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2012
dc.departmentNiğde ÖHÜ
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.
dc.description.sponsorshipNorth-West University; National Research Foundation (NRF) of South Africa
dc.description.sponsorshipM. M. Kabanda, A. K. Singh and S. K. Shukla are grateful to the North-West University for granting them Postdoctoral Fellowships enabling them to participate in this work. E. E. Ebenso thanks the National Research Foundation (NRF) of South Africa for funding.
dc.identifier.endpage5676
dc.identifier.issn1452-3981
dc.identifier.issue6
dc.identifier.startpage5643
dc.identifier.urihttps://hdl.handle.net/11480/4577
dc.identifier.volume7
dc.identifier.wosWOS:000305267400067
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherELECTROCHEMICAL SCIENCE GROUP
dc.relation.ispartofINTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectReactivity descriptors
dc.subjectDFT
dc.subjectab initio
dc.subjectsolute-solvent
dc.subjectquinoline
dc.subjectquinaldine
dc.subjectquinaldic acid
dc.titleQuantum Chemical Investigations on Quinoline Derivatives as Effective Corrosion Inhibitors for Mild Steel in Acidic Medium
dc.typeArticle

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