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

dc.contributor.authorFerigita K.S.M.
dc.contributor.authorSaracoglu M.
dc.contributor.authorAlFalah M.G.K.
dc.contributor.authorYilmazer M.I.
dc.contributor.authorKokbudak Z.
dc.contributor.authorKaya S.
dc.contributor.authorKandemirli F.
dc.date.accessioned2023-06-10T15:08:35Z
dc.date.available2023-06-10T15:08:35Z
dc.date.issued2023-07-15
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 × 10−4 M and a 72-hour immersion duration, MMOM is more effective than MMOPM (98.42% vs. 94.49%). The Langmuir isotherm system provided 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 calculated, 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.
dc.identifier.doi10.1016/j.molstruc.2023.135361
dc.identifier.issn00222860
dc.identifier.scopus2-s2.0-85159068159
dc.identifier.urihttps://hdl.handle.net/20.500.12597/15752
dc.relation.ispartofJournal of Molecular Structure
dc.rightsfalse
dc.subjectAcidic solution | Corrosion inhibitor | Experimental and quantum chemical calculations | Mild steel | Pyrimidine derivatives
dc.titleCorrosion inhibition of mild steel in acidic media using new oxo-pyrimidine derivatives: Experimental and theoretical insights
dc.typeArticle
dspace.entity.typeScopus
oaire.citation.volume1284
person.affiliation.nameKastamonu University
person.affiliation.nameErciyes Üniversitesi
person.affiliation.nameKastamonu University
person.affiliation.nameErciyes Üniversitesi
person.affiliation.nameErciyes Üniversitesi
person.affiliation.nameCumhuriyet Üniversitesi
person.affiliation.nameKastamonu University
person.identifier.orcid0000-0002-8970-712X
person.identifier.orcid0000-0003-2413-9595
person.identifier.scopus-author-id57386593000
person.identifier.scopus-author-id8401644300
person.identifier.scopus-author-id57219529830
person.identifier.scopus-author-id57221996608
person.identifier.scopus-author-id57189377184
person.identifier.scopus-author-id56448119000
person.identifier.scopus-author-id6602393314
relation.isPublicationOfScopus3a5f0dd2-364b-43ee-83a7-566391a80478
relation.isPublicationOfScopus.latestForDiscovery3a5f0dd2-364b-43ee-83a7-566391a80478

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