Experimental and theoretical research on -irradiated 7-methoxy-4-methylcoumarin powder through EPR and DFT methods

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dc.contributor.authorSarikaya, Ebru Karakas
dc.contributor.authorAtes, Levent
dc.contributor.authorSayin, Ulku
dc.contributor.authorOzmen, Ayhan
dc.contributor.authorDereli, Omer
dc.date.accessioned2024-02-23T14:20:28Z
dc.date.available2024-02-23T14:20:28Z
dc.date.issued2018
dc.departmentNEÜen_US
dc.description.abstractIn this paper, the effects of gamma irradiation on 7-Methoxy-4-methylcoumarin (7M4MC) molecule, an essential coumarin derivative, which has an inherent variety of biological activities, therapeutic properties and industrial usage were examined. For this purpose, the sample was irradiated with Co-60-gamma ray source for about 100kGy total doses. Theoretical calculations were performed using GAUSSIAN03 program for the possible radicals that were modeled from two stable conformations with lowest energies. In order to get well-resolved spectra and to determine the radical identity experimentally, EPR spectra of the irradiated 7M4MC sample were recorded at several spectrometer conditions. By considering the molecular structure and EPR spectra, alkyl-type radical was assumed to be formed by gamma irradiation. To support the estimations, simulations were done using theoretical EPR parameters as an initial value. The experimental spectra were well matched with the sum of simulated spectra obtained from two same type modeled radicals of two different conformations. As a result of experimental estimations and theoretical calculations, radiation-induced radicals were identified as two neutral alkyl radicals, originated from two stable conformations.en_US
dc.identifier.doi10.1080/10420150.2018.1462360
dc.identifier.endpage387en_US
dc.identifier.issn1042-0150
dc.identifier.issn1029-4953
dc.identifier.issue5.Hazen_US
dc.identifier.scopus2-s2.0-85045732913en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage377en_US
dc.identifier.urihttps://doi.org/10.1080/10420150.2018.1462360
dc.identifier.urihttps://hdl.handle.net/20.500.12452/13155
dc.identifier.volume173en_US
dc.identifier.wosWOS:000438143300004en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofRadiation Effects And Defects In Solidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject7-Methoxy-4-Methylcoumarinen_US
dc.subjectMolecular Structureen_US
dc.subjectDften_US
dc.subjectEpren_US
dc.subjectGamma Irradiationen_US
dc.titleExperimental and theoretical research on -irradiated 7-methoxy-4-methylcoumarin powder through EPR and DFT methodsen_US
dc.typeArticleen_US

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