Calculated Hyperfine Coupling Constantsfor 5,5-Dimethyl-1-pyrroline N-Oxide Radical Productsin Water and Benzene
Yazarlar (3)
Nardali
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
F. Ucun
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2017 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-10-2017 |
| Cilt / Sayı / Sayfa | 91 / 11 / 2137–2148 | DOI | 10.1134/S0036024417110164 |
| Makale Linki | https://link.springer.com/article/10.1134/S0036024417110164 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel’s relation αβ = B0 + B1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative … |
| Anahtar Kelimeler |
| binding energy | DFT | DMPO | ESR | hyperfine constant |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 2 |
| Google Scholar | 4 |