Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene
- Авторлар: Nardali Ş.1, Ucun F.1, Karakaya M.2
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Мекемелер:
- Department of Physics, Faculty of Arts and Sciences
- Department of Energy Systems, Faculty of Engineering and Architecture
- Шығарылым: Том 91, № 11 (2017)
- Беттер: 2137-2148
- Бөлім: Physical Chemistry of Solutions
- URL: https://journals.rcsi.science/0036-0244/article/view/169763
- DOI: https://doi.org/10.1134/S0036024417110164
- ID: 169763
Дәйексөз келтіру
Аннотация
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 interaction energies, the atomic charges and spin densities for all the radical adducts.
Негізгі сөздер
Авторлар туралы
Ş. Nardali
Department of Physics, Faculty of Arts and Sciences
Email: mkarakayafizik@hotmail.com
Түркия, Isparta, 32260
F. Ucun
Department of Physics, Faculty of Arts and Sciences
Email: mkarakayafizik@hotmail.com
Түркия, Isparta, 32260
M. Karakaya
Department of Energy Systems, Faculty of Engineering and Architecture
Хат алмасуға жауапты Автор.
Email: mkarakayafizik@hotmail.com
Түркия, Sinop, 57000