EPR investigation of gamma irradiated single crystal guaifenesin: A combined experimental and computational study

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dc.contributor.authorTasdemir, Halil Ugur
dc.contributor.authorSayin, Ulku
dc.contributor.authorTurkkan, Ercan
dc.contributor.authorOzmen, Ayhan
dc.date.accessioned2020-03-26T19:24:00Z
dc.date.available2020-03-26T19:24:00Z
dc.date.issued2016
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractGamma irradiated single crystal of Guaifenesin (Glyceryl Guaiacolate), an important expectorant drug, were investigated with Electron Paramagnetic Resonance (EPR) spectroscopy between 123 and 333 K temperature at different orientations in the magnetic field. Considering the chemical structure and the experimental spectra of the gamma irradiated single crystal of guaifenesin sample, we assumed that alkoxy or alkyl-type paramagnetic species may be produced by irradiation. Depending on this assumption, eight possible alkoxy and alkyl-type radicals were modeled and EPR parameters of these modeled radicals were calculated using the B3LYP/6-311+ +G(d,p)-level of density functional theory (DFT). Theoretically calculated values of alkyl-type modeled radical(R3) are in good agreement with experimentally determined EPR parameters of single crystal. Furthermore, simulation spectra which are obtained by using the thepretical initial values are well matched with the experimental spectra. It was determined that a stable C alpha H2 alpha C beta H beta C gamma H2 gamma (R3) alkyl radical was produced in the host crystal as a result of gamma irradiation. (C) 2015 Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipBAP Selcuk UniversitySelcuk University; BAP Necmettin Erbakan University in TurkeyNecmettin Erbakan Universityen_US
dc.description.sponsorshipThe authors thank to Dr. James A. Kaduk (info@polycrystallography.com) for providing us for the molecular structure data of guaifenesin. This work was financially supported by the BAP Selcuk University and BAP Necmettin Erbakan University in Turkey.en_US
dc.identifier.doi10.1016/j.radphyschem.2015.12.016en_US
dc.identifier.endpage68en_US
dc.identifier.issn0969-806Xen_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage61en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.radphyschem.2015.12.016
dc.identifier.urihttps://hdl.handle.net/20.500.12395/33554
dc.identifier.volume121en_US
dc.identifier.wosWOS:000370096000008en_US
dc.identifier.wosqualityQ1en_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.subjectRadiation damageen_US
dc.subjectElectron Paramagnetic Resonance (EPR)en_US
dc.subjectDFT calculationsen_US
dc.subjectGuaifenesinen_US
dc.titleEPR investigation of gamma irradiated single crystal guaifenesin: A combined experimental and computational studyen_US
dc.typeArticleen_US

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