Investigation of Molecular and Radical Structures of Ethylene Glycol

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dc.contributor.authorDereli, Omer
dc.contributor.authorKarakas Sarikaya, Ebru
dc.contributor.authorErdogdu, Yusuf
dc.date.accessioned2024-02-23T14:17:06Z
dc.date.available2024-02-23T14:17:06Z
dc.date.issued2018
dc.departmentNEÜen_US
dc.description34th International Physics Congress (IPS) of the Turkish-Physical-Society (TPS) -- SEP 05-09, 2018 -- Konacik, TURKEYen_US
dc.description.abstractIn this study, the conformational variety of ethylene glycol molecule was theoretically searched via energy minimization calculations carried out by using the Merck Molecular Force Field (MMFF) and eight stable conformers were determined for the free molecule. For each of the found conformers, a geometry optimization calculation was performed by using the DFT/B3LYP method and 6-311++G(d, p) basis set. From these calculations some structural data of the conformers, such as optimized geometry, relative energy and dipol moment, were obtained and then they were used in evaluation of the stabilities of the investigated conformers. In the next step of the study, theoretically possible forteen radicals were derived from the most stable conformer of free ethylene glycol and geometry optimization was also performed for each of them. Afterwards, the Electron Paramagnetic Resonance (EPR) parameters of these radicals were calculated using DFT/B3LYP method and TZVP basis set and then the obtained values were compared to the corresponding experimental data reported in the literature. The results have demonstrated that the experimentally observed EPR parameters match the theoretical EPR values obtained for the model radical called here Rad 5 (COHCH2OH). The model Rad 5 is an anion radical formed by abstraction of an hydrogen atom from the neutral free molecule.en_US
dc.description.sponsorshipTurkish Phys Socen_US
dc.description.sponsorshipBap, Necmettin Erbakan University in Turkeyen_US
dc.description.sponsorshipThis work was financially supported by the Bap, Necmettin Erbakan University in Turkey.en_US
dc.identifier.doi10.1063/1.5078895
dc.identifier.isbn978-0-7354-1768-7
dc.identifier.issn0094-243X
dc.identifier.scopus2-s2.0-85057184020en_US
dc.identifier.urihttps://doi.org/10.1063/1.5078895
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12944
dc.identifier.volume2042en_US
dc.identifier.wosWOS:000468358900023en_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.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[Keyword Not Available]en_US
dc.titleInvestigation of Molecular and Radical Structures of Ethylene Glycolen_US
dc.typeConference Objecten_US

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