Theoretical Calculations of Electron Paramagnetic Resonance Parameters of Succinimide Radical

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dc.contributor.authorDereli, Omer
dc.contributor.authorAtes, Levent
dc.contributor.authorErdogdu, Yusuf
dc.date.accessioned2020-03-26T20:11:36Z
dc.date.available2020-03-26T20:11:36Z
dc.date.issued2018
dc.departmentSelçuk Üniversitesien_US
dc.description34th International Physics Congress of the Turkish-Physical-Society (TPS) -- SEP 05-09, 2018 -- Konacik, TURKEYen_US
dc.description.abstractThe analysis of the molecular structure and spectral properties of succinimide can be used as a reliable tool in understanding all interactions between this molecule with the other chemicals. For this reason, we first examined the conformational variety of succinimide in free state through an energy minimization calculations using the spartan 08 software. This preliminary calculation confirmed that free succinimide molecule has only one stable conformer at room temperature and the dipole moment and energy values of this conformer are 2.221 Debye and -360.779 Hartree, respectively. The optimized geometry of the conformer was then obtained at B3LYP/6-311++ G(d, p) level of theory by using the Gaussian 03 software. In the next step of the study, eleven radicals were formed from this one conformer of succinimide by removing an hydrogen atom or changing its location in the molecule. For each radical structure, the corresponding Electron Paramagnetic Resonance (EPR) parameters were calculated using the DFT/B3LYP method and TZVP basis set and then they were compared with the corresponding experimental values. The "g" value (EPR parameter) calculated in this study for the model radical (Rad 6) is 2.00388 and in good agreement with the corresponding experimental value (2,00339) previously reported in the literature for the radical form of succinimide.en_US
dc.description.sponsorshipTurkish Phys Socen_US
dc.description.sponsorshipBap, Necmettin Erbakan University in TurkeyNecmettin Erbakan Universityen_US
dc.description.sponsorshipThis work was financially supported by the Bap, Necmettin Erbakan University in Turkey.en_US
dc.identifier.doi10.1063/1.5078896en_US
dc.identifier.isbn978-0-7354-1768-7
dc.identifier.issn0094-243Xen_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://dx.doi.org/10.1063/1.5078896
dc.identifier.urihttps://hdl.handle.net/20.500.12395/37085
dc.identifier.volume2042en_US
dc.identifier.wosWOS:000468358900024en_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.ispartofTURKISH PHYSICAL SOCIETY 34TH INTERNATIONAL PHYSICS CONGRESS (TPS34)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.titleTheoretical Calculations of Electron Paramagnetic Resonance Parameters of Succinimide Radicalen_US
dc.typeConference Objecten_US

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