Synthesis, theoretical calculation, electrochemistry and total antioxidant capacity of 5-benzoyl-6-phenyl-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine and derivatives

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dc.authorid0000-0001-5792-419Xen_US
dc.contributor.authorErgan, Erdem
dc.contributor.authorAkbaş, Esvet
dc.contributor.authorLevent, Abdulkadir
dc.contributor.authorŞahin, Ertan
dc.contributor.authorKonuş, Metin
dc.contributor.authorSeferoğlu, Nurgül
dc.date.accessioned2021-03-22T11:39:26Z
dc.date.available2021-03-22T11:39:26Z
dc.date.issued2017-02-07en_US
dc.departmentBatman Üniversitesi Fen - Edebiyat Fakültesi Kimya Bölümüen_US
dc.description.abstract5-Benzoyl-6-phenyl-4-(4-mehtoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine (1) have been pre-paredviaBiginelli cyclocondensation reaction in acetic acid under reflux condition in good yield. Thestructure of1was determined by using spectroscopic techniques like1H/13C NMR and elemental ana-lyses. And also their molecular characterizations of compounds were analyzed by X-ray crystal analysis. Aseries of novel pyrimidine derivatives were obtained by reaction compound1with various reactive. Allsynthesized pyrimidine derivatives and related keto and enol tautomeric forms have been optimizedgeometrically with DFT in Gaussian at the B3LYP/6-31þG (d, p) level in order to obtain informationabout the 3D geometries and electronic structures. The results showed that the keto tautomer is morestable than enol tautomer. However, the non-linear optical (NLO) properties were evaluated theoreti-cally. The electrochemical properties of the novel compounds were investigated by CV and DPV. Inaddition, the total antioxidant capacities of all new synthesized compounds were measured in vitro byABTS assay.en_US
dc.identifier.citationErgan, E., Akbaş, E., Levent, A., Şahin, E., Konuş, M., Seferoğlu, N. (2017). Synthesis, theoretical calculation, electrochemistry and total antioxidant capacity of 5-benzoyl-6-phenyl-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine and derivatives. Journal of Molecular Structure, 1136, pp. 231-243. https://doi.org/10.1016/j.molstruc.2017.02.001.en_US
dc.identifier.endpage243en_US
dc.identifier.issn0022-2860
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage231en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.02.001
dc.identifier.urihttps://reader.elsevier.com/reader/sd/pii/S0022286017301333?token=9A21E0DB718A8F7C48E3DA4C0BEBE88217F2A9C43D1F0C3341C34DA83DCA1570E229D9B05F58C44AFB01A0BAC3EC393D
dc.identifier.urihttps://hdl.handle.net/20.500.12402/2753
dc.identifier.volume1136en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherScienceDirecten_US
dc.relation.isversionof10.1016/j.molstruc.2017.02.001en_US
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.subjectPyrimidineen_US
dc.subjectElectrochemistryen_US
dc.subjectTheoretical Calculationen_US
dc.subjectAntioxidant Capacityen_US
dc.subjectDFTen_US
dc.titleSynthesis, theoretical calculation, electrochemistry and total antioxidant capacity of 5-benzoyl-6-phenyl-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine and derivativesen_US
dc.typeArticleen_US

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