Molecular Structure and the EPR Calculation of the Gas Phase Succinonitrile Molecule

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dc.contributor.authorKepceoglu, A.
dc.contributor.authorKilic, H. S.
dc.contributor.authorDereli, O.
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.abstractSuccinonitrile (Le. butanedinitrile) is a colorless nitrile compound that can be used in the gel polymer batteries as a solid-state solvent electrolytes and has a plastic crystal structure. Prior to the molecular structure calculation of the succinonitrile molecule, the conformer analysis were calculated by using semi empirical method PM3 core type Hamiltonian and eight different contbrmer structures were determined. Molecular structure with energy related properties of these confomiers having the lowest energy was calculated by using DFT (B3LYP) methods with 6-311++G(4) basis set. Possible radicals, can be formed experimentally. were modeled in this study. EPR parameters of these model radicals were calculated and then compared with that obtained experimentally.en_US
dc.description.sponsorshipTurkish Phys Socen_US
dc.description.sponsorshipBAP office, Konya Necmettin Erbakan University [161210011]en_US
dc.description.sponsorshipAuthors would like to kindly thank to BAP (Scientific Research Projects Coordinator) office of Konya Necmettin Erbakan University. This work was financially supported by the BAP office (Project number: 161210011), Konya Necmettin Erbakan University.en_US
dc.identifier.doi10.1063/1.4976356
dc.identifier.isbn978-0-7354-1483-9
dc.identifier.issn0094-243X
dc.identifier.scopus2-s2.0-85016046380en_US
dc.identifier.urihttps://doi.org/10.1063/1.4976356
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12933
dc.identifier.volume1815en_US
dc.identifier.wosWOS:000435205100012en_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.titleMolecular Structure and the EPR Calculation of the Gas Phase Succinonitrile Moleculeen_US
dc.typeConference Objecten_US

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