EPR study of gamma-irradiated amphi-phenylglyoxime single crystals

Basit Öğe Kaydı
dc.contributor.authorDereli, O.
dc.contributor.authorTurkkan, E.
dc.contributor.authorOzmen, A.
dc.contributor.authorYuksel, H.
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 Amphi-phenylglyoxime (APGO) were investigated using electron paramagnetic resonance (EPR) at different orientations in a magnetic field at room temperature (298 K). Considering the chemical structure and the experimental spectra of the irradiated single-crystals of APGO, we assumed that two different paramagnetic species, labeled as R* and R**, are either two iminoxy radicals formed by the abstraction of a H atom from different oxime branches or are different conformations of an iminoxy radical. Pursuant to this assumption, RA- and RB-type iminoxy radicals were modeled by the abstraction of H atoms from different oxime branches, and conformational analysis of these modeled radicals was performed using the semi-empirical AM1 and B3LYP/6-31 +G(d,p) methods. EPR parameters were calculated for the modeled radicals using the B3LYP method and EPR-III basis set. Theoretically calculated values of the most stable conformers (RA-1 and RB-1) of the modeled radicals are in good agreement with the experimental EPR parameters determined from the spectra (differences in isotropic hyperfine coupling constant values <5%, and differences in isotropic g values fall into 1 ppt). Thus, from the findings of the present study, we strongly suggest that the experimentally observed R* and R** radicals in the single crystal of amphi-phenylglyoxime are the most stable conformers of RA- and RB-type modeled iminoxy radicals, respectively. The experimental g factors and hyperfine coupling constants were found to be anisotropic, with average values of g=2.0052, A(N-14)=29.50 G, A(H-1)=25.30 G for R*, and g=2.0057, A(N-14)=34.50 G for R**. (C) 2011 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.2011.01.016en_US
dc.identifier.endpage749en_US
dc.identifier.issn0969-806Xen_US
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage742en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.radphyschem.2011.01.016
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26451
dc.identifier.volume80en_US
dc.identifier.wosWOS:000290049800014en_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.subjectSingle crystalen_US
dc.subjectVic-dioximeen_US
dc.subjectIminoxyen_US
dc.subjectAmphi-phenylglyoximeen_US
dc.subjectDensity functional theory calculationsen_US
dc.titleEPR study of gamma-irradiated amphi-phenylglyoxime single crystalsen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu