Magnetic Properties of Single Crystal Alpha-Benzoin Oxime: An EPR Study

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dc.contributor.authorSayın, Ülkü
dc.contributor.authorDereli, Ömer
dc.contributor.authorTürkkan, Ercan
dc.contributor.authorOzmen, Ayhan
dc.date.accessioned2020-03-26T18:30:49Z
dc.date.available2020-03-26T18:30:49Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe electron paramagnetic resonance (EPR) spectra of gamma irradiated single crystals of alpha-benzoinoxime (ABO) have been examined between 120 and 440 K. Considering the dependence on temperature and the orientation of the spectra of single crystals in the magnetic field, we identified two different radicals formed in irradiated ABO single crystals. To theoretically determine the types of radicals, the most stable structure of ABO was obtained by molecular mechanic and B3LYP/6-31G(d,p) calculations. Four possible radicals were modeled and EPR parameters were calculated for the modeled radicals using the B3LYP method and the TZVP basis set. Calculated values of two modeled radicals were in strong agreement with experimental EPR parameters determined from the spectra. Additional simulated spectra of the modeled radicals, where calculated hyperfine coupling constants were used as starting points for simulations, were well matched with experimental spectra.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.citationSayin, U., Dereli, Ö., Türkkan, E., Ozmen, A., (2012). Magnetic Properties of Single Crystal Alpha-Benzoin Oxime: An EPR Study. Radiation Physics and Chemistry, 81(2), 146-151. doi:10.1016/j.radphyschem.2011.08.013
dc.identifier.doi10.1016/j.radphyschem.2011.08.013en_US
dc.identifier.endpage151en_US
dc.identifier.issn0969-806Xen_US
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage146en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.radphyschem.2011.08.013
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28207
dc.identifier.volume81en_US
dc.identifier.wosWOS:000298977700008en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorSayın, Ülkü
dc.institutionauthorDereli, Ömer
dc.institutionauthorTürkkan, Ercan
dc.institutionauthorOzmen, Ayhan
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.subjectSingle crystalen_US
dc.subjectOximeen_US
dc.subjectIminoxy radicalen_US
dc.subjectAlpha-benzoin oximeen_US
dc.subjectDensity functional theory (DFT) calculationsen_US
dc.subjectcalculations
dc.titleMagnetic Properties of Single Crystal Alpha-Benzoin Oxime: An EPR Studyen_US
dc.typeArticleen_US

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