Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge: DFT Calculations and EPR Investigation
- Авторы: Kokorin A.1, Zaripov R.2, Gromov O.1,3, Sukhanov A.2, Kálai T.4, Lamperth É.4, Hideg K.4
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Учреждения:
- N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences
- Zavoisky Kazan Physical-Technical Institute, Russian Academy of Sciences
- Chemistry Department, M. V. Lomonosov Moscow State University
- Institute of Organic and Medicinal Chemistry, University of Pécs
- Выпуск: Том 47, № 9 (2016)
- Страницы: 1057-1067
- Раздел: Article
- URL: https://journals.rcsi.science/0937-9347/article/view/247536
- DOI: https://doi.org/10.1007/s00723-016-0813-5
- ID: 247536
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Аннотация
A specially synthesized nitroxide biradical R6-13C≡C-p-C6H4–C≡13C-R6, B3, where R6 = 1-oxyl-2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridine nitroxide, has been studied by electron paramagnetic resonance spectroscopy, and electron-nuclear double resonance (ENDOR). Spin density distribution and hyperfine splitting (hfs) constant on 13C atoms calculations for biradical B3 were carried out using B3LYP and PBE0 functionals and several different basis sets including N07 family and were compared with the experimental value of the hfs constant on 13C atoms, measured from ENDOR spectra of B3. The mechanism of the intramolecular electron spin exchange in B3 biradical is discussed.
Об авторах
A. Kokorin
N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences
Автор, ответственный за переписку.
Email: alex-kokorin@yandex.ru
Россия, Moscow
R. Zaripov
Zavoisky Kazan Physical-Technical Institute, Russian Academy of Sciences
Email: alex-kokorin@yandex.ru
Россия, Kazan
O. Gromov
N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences; Chemistry Department, M. V. Lomonosov Moscow State University
Email: alex-kokorin@yandex.ru
Россия, Moscow; Moscow
A. Sukhanov
Zavoisky Kazan Physical-Technical Institute, Russian Academy of Sciences
Email: alex-kokorin@yandex.ru
Россия, Kazan
T. Kálai
Institute of Organic and Medicinal Chemistry, University of Pécs
Email: alex-kokorin@yandex.ru
Венгрия, Pecs, 7602
É. Lamperth
Institute of Organic and Medicinal Chemistry, University of Pécs
Email: alex-kokorin@yandex.ru
Венгрия, Pecs, 7602
K. Hideg
Institute of Organic and Medicinal Chemistry, University of Pécs
Email: alex-kokorin@yandex.ru
Венгрия, Pecs, 7602