Corrosion inhibition of mild steel in acidic media using new oxo-pyrimidine derivatives: Experimental and theoretical insights

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dc.authoridYILMAZER, M. Izzettin/0000-0001-8790-902X
dc.authoridAlFalah, Mothana Ghazi Kadhim/0000-0002-8970-712X
dc.authoridSaracoglu, Murat/0000-0003-4027-9643
dc.contributor.authorFerigita, Khaled Saad Miled
dc.contributor.authorSaracoglu, Murat
dc.contributor.authorAlFalah, Mothana Ghazi Kadhim
dc.contributor.authorYilmazer, Mehmet Izzettin
dc.contributor.authorKokbudak, Zulbiye
dc.contributor.authorKaya, Savas
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2024-10-26T18:09:38Z
dc.date.available2024-10-26T18:09:38Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractInteresting results have been found for new compounds derived from oxo-pyrimidine to protect of mild steel (MS) in 1 M hydrochloric acid. These the compounds are 1-(5-(4-Methoxy-benzoyl)-4-(4-methoxy-phenyl)-2-oxo-2H-pyrimidin-1-yl]-(4-methoxy-phenyl)-urea (MMOM) and 1-(5-(4-methoxy-benzoyl)-4- (4-methoxy-phenyl)-2-oxo-2H-pyrimidin-1-yl)-3-(4-methlyphenyl)-thiourea (MMOPM). In this study, the impact of immersion time on inhibitor effectiveness was also investigated. Both substances function as mixed-type inhibitors, according to the electrochemical data. At 5 x 10 -4 M and a 72-hour immersion duration, MMOM is more effective than MMOPM (98.42% vs. 94.49%). The Langmuir isotherm system pro-vided the best match for both compounds, with chemisorption as the kind of adsorption. According to the findings of surface characterisation, both chemicals may be adsorbed on mild steel surfaces to reduce corrosion. Inhibitor simulations using density functional theory revealed that the protonated state is more reactive than the neutral state and coincides with experimental findings. The outcomes demonstrated that both compounds may be utilised as new mild steel corrosion inhibitors in harsh conditions and long-term immersion. The theoretical study, based on quantum chemical calculations of the compounds, performed by the DFT/BP86 method with a 6-311G(d,p) basis set by using Gaussian 09, Revision A.02 program, were also included to support experimental results. The various quantum chemical parameters such as EHOMO, ELUMO, chemical hardness and chemical softness, electronegativity of the investigated molecules were cal-culated, and their inhibition efficiency were discussed. The outcomes demonstrated that both compounds may be utilised as new mild steel corrosion inhibitors in harsh conditions and long-term immersion.(c) 2023 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2023.135361
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85159068159
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.135361
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30190
dc.identifier.volume1284
dc.identifier.wosWOS:000973661100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPyrimidine derivatives
dc.subjectAcidic solution
dc.subjectMild steel
dc.subjectCorrosion inhibitor
dc.subjectExperimental and quantum chemical
dc.subjectcalculations
dc.titleCorrosion inhibition of mild steel in acidic media using new oxo-pyrimidine derivatives: Experimental and theoretical insights
dc.typeArticle

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