Synthesis, structural characterization, Hirshfeld surface analysis and anti-corrosion on mild steel in 1M HCl of ethyl 2-(3-methyl-2-oxo-1,2-dihydroquinoxaline-1-yl)acetate

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dc.authorid0000-0002-1141-5151
dc.contributor.authorMissioui, Mohcine
dc.contributor.authorIdrissi, Mohammed Bouziani
dc.contributor.authorBenhiba, Fouad
dc.contributor.authorAtioğlu, Zeliha
dc.contributor.authorAkkurt, Mehmet
dc.contributor.authorOudda, Hassan
dc.contributor.authorMague, Joel T.
dc.contributor.authorEssassi, El Mokhtar
dc.contributor.authorZarrouk, Abdelkader
dc.contributor.authorRamli, Youssef
dc.date.accessioned2022-02-15T07:26:16Z
dc.date.available2022-02-15T07:26:16Z
dc.date.issued2022en_US
dc.departmentKapadokya Üniversitesi, Uygulamalı Bilimler Yüksekokulu, Havacılık Elektrik ve Elektroniği Bölümü
dc.descriptionTARAMAWOS
dc.description.abstractIn the present work, a newly synthesized compound, named ethyl 2-(3-methyl-2-oxo-1,2- dihydroquinixalin-1-yl)acetate(EMOqA) was successfully synthesized and characterized using 1 H NMR, 13 C NMR and FTIR spectroscopy. Single-crystal X-ray crystallography was used to establish the molecular and crystal structure of EMOqA, and CrystalExplorer was used to perform Hirshfeld surface (HS) analyses. Its inhibition performance for mild steel (MS) in acidic medium 1 M HCl has been studied by utilizing a combination of experimental and computational methods. The electrochemical techniques were carried out by an electrochemical impedance spectroscopy (EIS), and polarization curves (PC) measurements. The EMOqA exhibits a high corrosion inhibition efficiency of 90.9% with 1 mM at 298 K. Adsorption of EMOqA on the mild steel surface followed the Langmuir isotherm. The polarization curves measure- ment illustrates the mixed type behavior of EMOqA. Density Functional Theory (DFT) calculations and Molecular Dynamics simulations(MDs) of EMOqA were used to get a better understanding of structural and electronic impacts on anticorrosion capabilities, as well as to envision interactions of the studied inhibitor with metal surface atoms and corrosive species.
dc.identifier.doi10.1016/j.molstruc.2021.132047
dc.identifier.issn0022-2860
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.132047
dc.identifier.urihttps://hdl.handle.net/20.500.12695/1477
dc.identifier.wosWOS:000744668700012
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.institutionauthorAtioğlu, Zeliha
dc.language.isoen
dc.publisherElseiver
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSynthesis
dc.subjectCrystal structure
dc.subjectHirshfeld
dc.subjectMild steel corrosion
dc.subjectElectrochemical techniques
dc.subjectComputational studies
dc.titleSynthesis, structural characterization, Hirshfeld surface analysis and anti-corrosion on mild steel in 1M HCl of ethyl 2-(3-methyl-2-oxo-1,2-dihydroquinoxaline-1-yl)acetate
dc.typeArticle

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