Theoretical Calculations of Electron Paramagnetic Resonance parameters of Liquid Phase Orotic Acid Radical
| dc.contributor.author | Karakas Sarikaya, Ebru | |
| dc.contributor.author | Dereli, Omer | |
| dc.date.accessioned | 2024-02-23T14:17:04Z | |
| dc.date.available | 2024-02-23T14:17:04Z | |
| dc.date.issued | 2017 | |
| dc.department | NEÜ | en_US |
| dc.description | 32nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEY | en_US |
| dc.description.abstract | To obtain liquid phase molecular structure, conformational analysis of Orotic acid was performed and six conformers were determined. For these conformations, eight possible radicals were modelled by using Density Functional Theory computations with 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 performed using Becke's three-parameter hybrid-exchange functional combined with the Lee-Yang-Parr correlation functional of Density Functional Theory and 6-311++G(d,p) basis sets in p-dioxane solution. Because Orotic acid can be mutagenic in mammalian somatic cells and it is also mutagenic for bacteria and yeast; it has been studied. | en_US |
| dc.description.sponsorship | Turkish Phys Soc | en_US |
| dc.identifier.doi | 10.1063/1.4976353 | |
| dc.identifier.isbn | 978-0-7354-1483-9 | |
| dc.identifier.issn | 0094-243X | |
| dc.identifier.scopus | 2-s2.0-85016024218 | en_US |
| dc.identifier.uri | https://doi.org/10.1063/1.4976353 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12452/12931 | |
| dc.identifier.volume | 1815 | en_US |
| dc.identifier.wos | WOS:000435205100009 | en_US |
| dc.indekslendigikaynak | Web of Science | en_US |
| dc.indekslendigikaynak | Scopus | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Amer Inst Physics | en_US |
| dc.relation.ispartof | Proceedings Of The Turkish Physical Society 32nd International Physics Congress (Tps32) | en_US |
| dc.relation.publicationcategory | Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | [Keyword Not Available] | en_US |
| dc.title | Theoretical Calculations of Electron Paramagnetic Resonance parameters of Liquid Phase Orotic Acid Radical | en_US |
| dc.type | Conference Object | en_US |
