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

Basit Öğe Kaydı
dc.contributor.authorKepceoglu, A.
dc.contributor.authorKilic, H. S.
dc.contributor.authorDereli, O.
dc.date.accessioned2020-03-26T19:42:07Z
dc.date.available2020-03-26T19:42:07Z
dc.date.issued2017
dc.departmentSelçuk Üniversitesien_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 UniversityNecmettin 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.doi10.1063/1.4976356en_US
dc.identifier.isbn978-0-7354-1483-9
dc.identifier.issn0094-243Xen_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://dx.doi.org/10.1063/1.4976356
dc.identifier.urihttps://hdl.handle.net/20.500.12395/35304
dc.identifier.volume1815en_US
dc.identifier.wosWOS:000435205100012en_US
dc.identifier.wosqualityN/Aen_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.ispartofseriesAIP Conference Proceedings
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.titleMolecular Structure and the EPR Calculation of the Gas Phase Succinonitrile Moleculeen_US
dc.typeConference Objecten_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu