Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

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dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.contributor.authorNardali, S.
dc.contributor.authorUcun, F.
dc.contributor.authorKarakaya, M.
dc.date.accessioned2025-03-23T19:31:41Z
dc.date.available2025-03-23T19:31:41Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractThe optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N-3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the beta proton of the nitroxide radical was seen to be consist with the McConnel's relation alpha(beta) = B (0) + B (1)cos(2)theta and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.
dc.identifier.doi10.1134/S0036024417110164
dc.identifier.endpage2148
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue11
dc.identifier.scopus2-s2.0-85030171449
dc.identifier.scopusqualityQ4
dc.identifier.startpage2137
dc.identifier.urihttps://doi.org/10.1134/S0036024417110164
dc.identifier.urihttps://hdl.handle.net/11486/5338
dc.identifier.volume91
dc.identifier.wosWOS:000412092100013
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofRussian Journal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjecthyperfine constant
dc.subjectDMPO
dc.subjectESR
dc.subjectDFT
dc.subjectbinding energy
dc.titleCalculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene
dc.typeArticle

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