EPR study of gamma irradiated 2,5-di-tert-butyl-hydroquinone single crystals

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dc.contributor.authorSayin, U.
dc.contributor.authorDereli, O.
dc.contributor.authorTurkkan, E.
dc.contributor.authorYuksel, H.
dc.contributor.authorBirey, M.
dc.date.accessioned2020-03-26T18:14:31Z
dc.date.available2020-03-26T18:14:31Z
dc.date.issued2011
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractgamma-irradiated single crystals of 2,5-di-tert-butyl-hydroquinone (DTBHQ) were investigated using the electron paramagnetic resonance (EPR) technique. The spectra of the crystals at different orientations in the magnetic field between temperatures of 120 and 450 K, were found to be temperature dependent. Taking into consideration the chemical structure and the experimental spectra of the irradiated single crystals of DTBHQ we assumed that one or more paramagnetic species were produced, each having an unpaired electron delocalized in the phenyl ring. Pursuant to this assumption, four possible radicals were modeled using the B3LYP/6-31+G(d) level of density-functional theory. EPR parameters were calculated for these modeled radicals using the B3LYP method and TZVP basis set. The calculated hyperfine-coupling constants were used as starting points for simulations. The experimental and simulated spectra for each of the three crystallographic axes were well matched for the modeled radical R4; we thus identified the hydroquinone anion radical as a paramagnetic species produced in DTBHQ. The experimental g-factor of the hydroquinone anion radical were found to be anisotropic with the average value g(iso)=2.0096. The hyperfine coupling constants of the H-alpha proton was found anisotropic with the average value (a(H7)(alpha))(iso) = 6.3 G and H-beta proton was found isotropic with the average value (a(H8)(beta))= 3.5 G. (C) 2010 Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipBAP Selcuk University in TurkeySelcuk Universityen_US
dc.description.sponsorshipThis work was financially supported by the BAP Selcuk University in Turkey.en_US
dc.identifier.doi10.1016/j.radphyschem.2010.08.017en_US
dc.identifier.endpage43en_US
dc.identifier.issn0969-806Xen_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage38en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.radphyschem.2010.08.017
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26450
dc.identifier.volume80en_US
dc.identifier.wosWOS:000283972000007en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.ispartofRADIATION PHYSICS AND CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectEPRen_US
dc.subjectSpectroscopic splitting factoren_US
dc.subjectg-factoren_US
dc.subjectIsotropic hyperfine coupling constant aen_US
dc.subjectOFT calculationsen_US
dc.subject2,5-di-tert-butyl-hydroquinone (DTBHQ)en_US
dc.titleEPR study of gamma irradiated 2,5-di-tert-butyl-hydroquinone single crystalsen_US
dc.typeArticleen_US

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