Theoretical Calculations of EPR Parameters of Gas Phase Hydracrylonitrile Radical

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dc.contributor.authorKarakas Sarikaya, Ebru
dc.contributor.authorDereli, Omer
dc.date.accessioned2024-02-23T14:17:04Z
dc.date.available2024-02-23T14:17:04Z
dc.date.issued2017
dc.departmentNEÜen_US
dc.description32nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEYen_US
dc.description.abstractAs a result of detailed conformational search of the hydracrylonitrile, four different conformers of molecule have been obtained. For these conformations, eleven possible radicals were modelled by using density functional theory (DFT) computations vial respect to molecular structure. Electron Paramagnetic Resonance parameters of these model radicals were calculated and then they were compared with the experimental ones. Geometry optimizations of the molecule and modeled radicals were calculated by B3LYP method using 6-311++G(d,p) basis sets in gas phase.en_US
dc.description.sponsorshipTurkish Phys Socen_US
dc.identifier.doi10.1063/1.4976354
dc.identifier.isbn978-0-7354-1483-9
dc.identifier.issn0094-243X
dc.identifier.scopus2-s2.0-85016034136en_US
dc.identifier.urihttps://doi.org/10.1063/1.4976354
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12932
dc.identifier.volume1815en_US
dc.identifier.wosWOS:000435205100010en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAmer Inst Physicsen_US
dc.relation.ispartofProceedings Of The Turkish Physical Society 32nd International Physics Congress (Tps32)en_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[Keyword Not Available]en_US
dc.titleTheoretical Calculations of EPR Parameters of Gas Phase Hydracrylonitrile Radicalen_US
dc.typeConference Objecten_US

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