Synthesis, Characterization, and DFT Calculation of Some New Pyrimidine Derivatives and Theoretical Studies on the Corrosion Inhibition Performance

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dc.authoridRUZGAR, Adem/0000-0001-6922-043X
dc.contributor.authorEsvet, Akbas
dc.contributor.authorAdem, Ruzgar
dc.contributor.authorCagla, Akbas
dc.contributor.authorErtan, Sahin
dc.date.accessioned2024-08-04T20:53:13Z
dc.date.available2024-08-04T20:53:13Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this study, 5-benzoyl-6-phenyl-4- (4- (trifluoromethoxy) phenyl) - 1,2,3,4-tetrahydroxypyrimidine (1); 5-benzoyl-6-phenyl-4- (4- (trifluoromethoxy) phenyl) -1,2,3,4-tetrahydrothioxypyrimidine (2) and 5-benzoyl-6-phenyl-4- (3,5-dimethoxy) phenyl) -1,2,3,4-tetrahydrothioxypyrimidine (3) compounds were prepared via Biginelli condensation reaction using Metal-organic framework (MIL- 101) as an active catalyst. It was established to be an active heterogeneous catalyst for a three-component Biginelli condensation reaction with good yields (75-80 %). Moreover, the catalyst could easily be recovered and recycled without any significant loss of its catalytic activity. Also the compounds 5-benzoyl-6-phenyl-3-acetyl-4-(4-hydroxyphenyl)-1,2,3,4-tetrahydrothioxypyrimidine (4) and 5- benzoyl-6-phenyl-3-acetyl-4-(4-trifluoromethoxy)phenyl)1,2,3,4-tetrahydrothioxypyrimidine (5) were obtained acetylation reaction. The structures were characterized on the basis of H-1-NMR, C-13-NMR, FT-IR, and elemental analysis. And also molecular characterizations of compound 4 were analyzed by X-ray crystal analysis. In addition, the corrosion inhibition activity of synthesized compounds was examined with theoretical calculation using DFT method at the level of B3LYP / 6-31G (d, p).en_US
dc.identifier.doi10.30492/ijcce.2021.521495.4479
dc.identifier.endpage1656en_US
dc.identifier.issn1021-9986
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-85143363346en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1643en_US
dc.identifier.urihttps://doi.org/10.30492/ijcce.2021.521495.4479
dc.identifier.urihttps://hdl.handle.net/11616/101036
dc.identifier.volume41en_US
dc.identifier.wosWOS:000894138200011en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherJihad Daneshgahien_US
dc.relation.ispartofIranian Journal of Chemistry & Chemical Engineering-International English Editionen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTetrahydropyrimidinesen_US
dc.subjectBiginellien_US
dc.subjectX-ray crystal analysisen_US
dc.subjectDFTen_US
dc.titleSynthesis, Characterization, and DFT Calculation of Some New Pyrimidine Derivatives and Theoretical Studies on the Corrosion Inhibition Performanceen_US
dc.typeArticleen_US

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