An electron paramagnetic resonance and density-functional theory study on the methyl isotropic hyperfine coupling constants in gamma-irradiated 2,6-di-tert-butyl-4-methylphenol

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dc.contributor.authorTurkkan, Ercan
dc.contributor.authorDereli, Omer
dc.contributor.authorSayin, Ulku
dc.contributor.authorTapramaz, Recep
dc.date.accessioned2024-02-23T14:20:28Z
dc.date.available2024-02-23T14:20:28Z
dc.date.issued2013
dc.departmentNEÜen_US
dc.description.abstractSingle crystal of gammairradiated 2,6-di-tert-butyl-4-methylphenol (BHT) was investigated using an electron paramagnetic resonance (EPR) technique at different orientations in the magnetic field at room temperatures. Taking into consideration the chemical structure and the experimental spectra of the irradiated single crystal of BHT, we assumed that one phenoxyltype paramagnetic species was produced having an unpaired electron localized at the methyl fragment side of the phenyl ring. Depending on this assumption, one possible radical was modeled using the B3LYP/6-311+G(d) level of density-functional theory. EPR parameters were calculated for these modeled radical using the B3LYP/TZVP and B3LYP/EPR-III level. The averaged value of isotropic hydrogen hyperfine coupling constants of rotating methyl functional group of phenoxyl radical is calculated for the first time. Theoretically calculated values of the modeled radical are in reasonably good agreement with the experimental data determined from the spectra (differences in averaged coupling constant values smaller than 5%, and differences in isotropic g values fall into 1ppt).en_US
dc.description.sponsorshipBAP; Konya Necmettin Erbakan University (Konya) [121210001, 121210003]; Ondokuz Mayis University (Samsun)en_US
dc.description.sponsorshipThis work was financially supported by the BAP, Konya Necmettin Erbakan University (Konya) (Project numbers: 121210001 and 121210003) and Ondokuz Mayis University (Samsun).en_US
dc.identifier.doi10.1080/10420150.2012.756488
dc.identifier.endpage211en_US
dc.identifier.issn1042-0150
dc.identifier.issn1029-4953
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-84874402009en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage206en_US
dc.identifier.urihttps://doi.org/10.1080/10420150.2012.756488
dc.identifier.urihttps://hdl.handle.net/20.500.12452/13153
dc.identifier.volume168en_US
dc.identifier.wosWOS:000322303900014en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofRadiation Effects And Defects In Solidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectEpren_US
dc.subjectDften_US
dc.subject2,6-Di-Tert-Butyl-4-Methylphenolen_US
dc.titleAn electron paramagnetic resonance and density-functional theory study on the methyl isotropic hyperfine coupling constants in gamma-irradiated 2,6-di-tert-butyl-4-methylphenolen_US
dc.typeArticleen_US

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