Molecule and Radical Structures of Isobutyronitrile
| dc.contributor.author | Dereli, Omer | |
| dc.contributor.author | Erdogdu, Yusuf | |
| dc.contributor.author | Ates, Levent | |
| dc.contributor.author | Karakas Sarikaya, Ebru | |
| dc.contributor.author | Ozturan, F. Pinar | |
| dc.date.accessioned | 2024-02-23T14:49:04Z | |
| dc.date.available | 2024-02-23T14:49:04Z | |
| dc.date.issued | 2017 | |
| dc.department | NEÜ | en_US |
| dc.description.abstract | Molecule and radical structures of Isobutyronitrile were studied by DFT computations. Results of conformational analysis performed by combination of molecular mechanic and B3LYP/6-311++G(d, p) methods showed that isobutyronitrile inelastic molecule which has only one conformer. Using this structure, radical structure was investigated. Possible radicals were modelled and the experimental Electron Paramagnetic Resonance parameters were calculated. The calculated parameters obtained from B3LYP/TZVP computations were compared with the experimental counterparts which were taken from literature. Determined Molecule and Radical structures were given in this study. | en_US |
| dc.description.sponsorship | BAP office, Konya Necmettin Erbakan University [161210011] | en_US |
| dc.description.sponsorship | The Authors thank to BAP (Scientific Research Projects Coordinator) office of Necmettin Erbakan University. This work was financially supported by the BAP office, Konya Necmettin Erbakan University (Project no: 161210011). | en_US |
| dc.identifier.endpage | 165 | en_US |
| dc.identifier.issn | 2147-1762 | |
| dc.identifier.issue | 1 | en_US |
| dc.identifier.scopusquality | Q3 | en_US |
| dc.identifier.startpage | 161 | en_US |
| dc.identifier.uri | https://hdl.handle.net/20.500.12452/17958 | |
| dc.identifier.volume | 30 | en_US |
| dc.identifier.wos | WOS:000396686500013 | en_US |
| dc.indekslendigikaynak | Web of Science | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Gazi Univ | en_US |
| dc.relation.ispartof | Gazi University Journal Of Science | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Isobutyronitrile | en_US |
| dc.subject | Molecular Structure | en_US |
| dc.subject | Radical Structure | en_US |
| dc.subject | Dft Computations | en_US |
| dc.subject | Epr Parameters | en_US |
| dc.title | Molecule and Radical Structures of Isobutyronitrile | en_US |
| dc.type | Article | en_US |
