EPR study of gamma-irradiated diaminoglyoxime single crystals

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dc.contributor.authorAtes, L.
dc.contributor.authorDereli, O.
dc.contributor.authorTurkkan, E.
dc.contributor.authorSayin, U.
dc.contributor.authorSevgi, F.
dc.contributor.authorTapramaz, R.
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 diaminoglyoxime (DAG), were investigated with electron paramagnetic resonance (EPR) spectroscopy at room temperature and at different orientations in the magnetic field. Taking the chemical structure and the experimental spectra of the irradiated DAG single-crystal into consideration we assumed that iminoxy type paramagnetic species were produced where the unpaired electron is delocalized on N atoms. Depending on this assumption, an iminoxy radical was modeled and EPR parameters were calculated using the MP2/6-311++G(d,p)-level of theory and then the calculated hyperfine-coupling constants were used as initial guess for simulations. The experimental and simulated spectra for each of the three crystallographic axes well matched with the modeled radical. We thus identified an iminoxy radical as a paramagnetic species produced in DAG. The experimental g-factor and theoretically calculated hyperfine coupling constants of this radical were found to be anisotropic, with the average values g(iso) = 2.0150, a(N(4)) = -2.71 mT, a(N(3)) = 1.46 mT, a(N(9)) = 0.29 mT, a(N(12)) = 0.51 mT, a(H(10)) = -0.53 mT, a(H(11)) = -0.55 mT, a(H(13)) = -0.36 mT and a(H(14)) = -0.42 mT, respectively. (C) 2011 Elsevier B.V. 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.molstruc.2011.07.057en_US
dc.identifier.endpage11en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.issue01.03.2020en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage8en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2011.07.057
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26452
dc.identifier.volume1005en_US
dc.identifier.wosWOS:000297893300002en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTUREen_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.subjectg-Factoren_US
dc.subjectHyperfineen_US
dc.subjectMP2en_US
dc.subjectDiaminoglyoximeen_US
dc.subjectDAGen_US
dc.titleEPR study of gamma-irradiated diaminoglyoxime single crystalsen_US
dc.typeArticleen_US

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