EPR study of gamma-irradiated 2-Bromo-4 '-methoxyacetophenone single crystals

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dc.contributor.authorTasdemir, Halil Ugur
dc.contributor.authorTurkkan, Ercan
dc.contributor.authorSayin, Ulku
dc.contributor.authorOzmen, Ayhan
dc.date.accessioned2020-03-26T19:24:00Z
dc.date.available2020-03-26T19:24:00Z
dc.date.issued2016
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe gamma-irradiated single crystals of 2-Bromo-4'-methoxyacetophenone (2B4MA) were investigated using electron paramagnetic resonance (EPR) technique. Density-functional theory calculations were employed to investigate and identify the radicals that have been assumed to be formed upon irradiation of 2B4MA single crystals. The EPR spectra of 2B4MA were recorded at different orientations in the magnetic field at room temperature. Taking into account the chemical structure and experimental spectra of irradiated single crystal of 2B4MA, it was assumed that at least two different radicals were produced in the sample. Following this assumption, six possible radicals were modeled and EPR parameters were calculated by using the DFT, B3LYP/6-311+G(d), for the modeled radicals individually. The calculated hyperfine coupling constants and g-tensors were used as initial values for simulation studies. The three crystallographic axes on the simulated spectra were well matched with experimental spectra for the two modeled radicals. Thus, we identified the R1 type radical and R4 type radical as paramagnetic species produced in gamma-irradiated 2B4MA.en_US
dc.description.sponsorshipScientific Research Projects Office (BAP) of Necmettin Erbakan Universitesi [121210003]; Scientific Research Projects Office (BAP) of Selcuk Universitesi [09401034]en_US
dc.description.sponsorshipThis work was supported by Scientific Research Projects Office (BAP) of Necmettin Erbakan Universitesi, by the grant number [121210003] and Scientific Research Projects Office (BAP) of Selcuk Universitesi, by the grant number [09401034].en_US
dc.identifier.doi10.1080/10420150.2016.1170017en_US
dc.identifier.endpage222en_US
dc.identifier.issn1042-0150en_US
dc.identifier.issn1029-4953en_US
dc.identifier.issue03.04.2020en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage214en_US
dc.identifier.urihttps://dx.doi.org/10.1080/10420150.2016.1170017
dc.identifier.urihttps://hdl.handle.net/20.500.12395/33555
dc.identifier.volume171en_US
dc.identifier.wosWOS:000378907100003en_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.selcuk20240510_oaigen_US
dc.subjectElectron paramagnetic resonance (EPR)en_US
dc.subjectdensity functional theory (DFT)en_US
dc.subject2-Bromo-4 '-methoxyacetophenoneen_US
dc.subjectgamma irradiationen_US
dc.subjectsingle crystalen_US
dc.titleEPR study of gamma-irradiated 2-Bromo-4 '-methoxyacetophenone single crystalsen_US
dc.typeArticleen_US

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