Density functional theory - electron paramagnetic resonance study of gamma-irradiated single crystal of amphi-chloroglyoxime

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dc.contributor.authorTurkkan, E.
dc.contributor.authorDereli, O.
dc.contributor.authorTasdemir, H. U.
dc.contributor.authorCavusoglu, H.
dc.date.accessioned2020-03-26T17:38:10Z
dc.date.available2020-03-26T17:38:10Z
dc.date.issued2009
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe density functional theory was studied to examine the suggested type of model radicals RI, RII and RIII that have been formed upon gamma-irradiation of single crystals of amphi-chloroglyoxime (ACG). RI, RII and RIII type model radicals were obtained by abstraction of Cl and H atoms from ACG. The possible conformations of these model radicals were obtained using the semi-empirical Austin Model 1 method. Subsequently, hyperfine coupling constants and atomic spin density calculations of these conformations were performed using the Becke-3-Lee-Yang-Parr functional in combination with a split-valence Gaussian basis set. Theoretically calculated values were compared with the experimental values. Calculated isotropic and anisotropic hyperfine coupling constant values of conformations of model radical RII were in good agreement with experimental values. However, the agreement was rather poor in the case of the model radicals RI and RIII. Thus, the findings from the present study clearly suggest that the experimentally observed radical should be the model radical RII.en_US
dc.identifier.doi10.1080/10420150802492888en_US
dc.identifier.endpage82en_US
dc.identifier.issn1042-0150en_US
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage73en_US
dc.identifier.urihttps://dx.doi.org/10.1080/10420150802492888
dc.identifier.urihttps://hdl.handle.net/20.500.12395/23395
dc.identifier.volume164en_US
dc.identifier.wosWOS:000263573800001en_US
dc.identifier.wosqualityQ4en_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.selcuk20240510_oaigen_US
dc.subjectamphi-chloroglyoximeen_US
dc.subjectdensity functional theoryen_US
dc.subjectelectron paramagnetic resonanceen_US
dc.subjectisotropic and anisotropic hyperfine coupling constantsen_US
dc.subjectspin densityen_US
dc.titleDensity functional theory - electron paramagnetic resonance study of gamma-irradiated single crystal of amphi-chloroglyoximeen_US
dc.typeArticleen_US

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