EPR Study of Gamma-Irradiated Single Crystal 4-Phenylsemicarbazide

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dc.contributor.authorSayın, U.
dc.contributor.authorTürkkan, E.
dc.contributor.authorDereli, Ö.
dc.contributor.authorYüksel, H.
dc.contributor.authorBirey, M.
dc.date.accessioned2020-03-26T17:48:29Z
dc.date.available2020-03-26T17:48:29Z
dc.date.issued2010
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractSingle crystals of 4-phenylsemicarbazide (4PSC) were investigated using an electron paramagnetic resonance (EPR) technique, with gamma irradiation of the crystals at different orientations in the magnetic field between temperatures of 120 and 450 K, and the spectra were found to be temperature independent. Taking into consideration the chemical structure and the experimental spectra of the irradiated single crystal 4PSC, we assumed that one or more paramagnetic species were produced, each having an unpaired electron delocalized in the phenyl ring. Pursuant to this assumption, six possible radicals were modeled using the B3LYP/6-311+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 R6. We thus identified the R6 (C6H5NH) radical as a paramagnetic species produced in 4PSC. The experimental g-factor and hyperfine coupling constants of the C6H5NH radical were found to be anisotropic, with the average values g = 2.00431, a(NH)(N(8)) = 8.85 G, a(NH)(H(9)) = 16.85 G, a(o,p)(H(14,16,20)) = 6.47 G, and a(m)(H(18,19)) = 2.80 G.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.citationSayın, U., Türkkan, E., Dereli, Ö., Yüksel, H., Birey, M., (2010). EPR Study of Gamma-Irradiated Single Crystal 4-Phenylsemicarbazide. Radiation Physics and Chemistry, (79), 863-869. Doi: 10.1016/j.radphyschem.2010.03.016
dc.identifier.doi10.1016/j.radphyschem.2010.03.016en_US
dc.identifier.endpage869en_US
dc.identifier.issn0969-806Xen_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage863en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.radphyschem.2010.03.016
dc.identifier.urihttps://hdl.handle.net/20.500.12395/24891
dc.identifier.volume79en_US
dc.identifier.wosWOS:000278425800009en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorSayın, U.
dc.institutionauthorTürkkan, E.
dc.institutionauthorDereli, Ö.
dc.institutionauthorYüksel, H.
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/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectEPRen_US
dc.subjectg-factoren_US
dc.subjectIsotropic hyperfine coupling constanten_US
dc.subjectDFT calculationsen_US
dc.subject4-phenylsemicarbazide (4PSC)en_US
dc.titleEPR Study of Gamma-Irradiated Single Crystal 4-Phenylsemicarbazideen_US
dc.typeArticleen_US

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