Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene
- Authors: Nardali Ş.1, Ucun F.1, Karakaya M.2
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Affiliations:
- Department of Physics, Faculty of Arts and Sciences
- Department of Energy Systems, Faculty of Engineering and Architecture
- Issue: Vol 91, No 11 (2017)
- Pages: 2137-2148
- Section: Physical Chemistry of Solutions
- URL: https://journals.rcsi.science/0036-0244/article/view/169763
- DOI: https://doi.org/10.1134/S0036024417110164
- ID: 169763
Cite item
Abstract
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.
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About the authors
Ş. Nardali
Department of Physics, Faculty of Arts and Sciences
Email: mkarakayafizik@hotmail.com
Turkey, Isparta, 32260
F. Ucun
Department of Physics, Faculty of Arts and Sciences
Email: mkarakayafizik@hotmail.com
Turkey, Isparta, 32260
M. Karakaya
Department of Energy Systems, Faculty of Engineering and Architecture
Author for correspondence.
Email: mkarakayafizik@hotmail.com
Turkey, Sinop, 57000