Theoretical insights about inhibition efficiencies of some 8-Hydroxyqionoline derivatives against the corrosion of mild steel

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dc.authoridLGAZ, Hassane/0000-0001-8506-5759
dc.authoridChung, Il-Moon/0000-0003-0163-7305
dc.contributor.authorOzbakir Isin, Dilara
dc.contributor.authorKarakus, Nihat
dc.contributor.authorLgaz, Hassane
dc.contributor.authorKaya, Savas
dc.contributor.authorChung, Iii-Min
dc.date.accessioned2024-10-26T18:05:54Z
dc.date.available2024-10-26T18:05:54Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn the present study, we theoretically analysed the corrosion inhibition performances of some novel 8-Hydroxyqionoline derivatives, namely 5-(((2-hydroxyethyl) thio) methyl) quinolin-8-ol (Q-OH) and 5-(((2-aminoethyl) thio) methyl) quinolin-8-ol (Q-NH2) against the corrosion of mild steel. In the section about DFT and HF calculations of the study, quantum chemical descriptors like frontier orbital energies, HOMO-LUMO energy gap, chemical hardness, electronegativity, softness, chemical potential, electrophilicity, nucleophilicity, proton affinity, electrons transferred from inhibitor to metal surface, electron-donating power, electron-accepting power, dipole moment, polarisability regarding protonated and neutral forms of the mentioned molecules were calculated and commented. In the section including the use of Molecular Dynamics Simulation approach of the analysis, adsorption behaviours of studied organic molecules on Fe (110) surface were investigated. To detect the power of the interactions between novel 8-Hydroxyqionoline derivatives and the mentioned metal surface, adsorption energy and binding energy values were calculated. It is important to note that these resuls determined are in good agreement with experimentally observed results. In addition to these analyses made, the validities of chemical reactivity principles such as Maximum Hardness, Minimum Polarisability and Minimum Electrophilicity Principles in corrosion inhibition studies were also reported.
dc.identifier.doi10.1080/08927022.2020.1834102
dc.identifier.endpage1404
dc.identifier.issn0892-7022
dc.identifier.issn1029-0435
dc.identifier.issue17
dc.identifier.scopus2-s2.0-85094103186
dc.identifier.scopusqualityQ2
dc.identifier.startpage1398
dc.identifier.urihttps://doi.org/10.1080/08927022.2020.1834102
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29261
dc.identifier.volume46
dc.identifier.wosWOS:000583588700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Simulation
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectQuantum chemical calculations
dc.subjectDFT
dc.subjectMolecular Dynamics Simulation
dc.subjectHydroxyqionoline derivatives
dc.subjectFe (110) surface
dc.titleTheoretical insights about inhibition efficiencies of some 8-Hydroxyqionoline derivatives against the corrosion of mild steel
dc.typeArticle

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