Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge: DFT Calculations and EPR Investigation
- 作者: 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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隶属关系:
- 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
- 期: 卷 47, 编号 9 (2016)
- 页面: 1057-1067
- 栏目: Article
- URL: https://journals.rcsi.science/0937-9347/article/view/247536
- DOI: https://doi.org/10.1007/s00723-016-0813-5
- ID: 247536
如何引用文章
详细
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.
作者简介
A. Kokorin
N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: alex-kokorin@yandex.ru
俄罗斯联邦, Moscow
R. Zaripov
Zavoisky Kazan Physical-Technical Institute, Russian Academy of Sciences
Email: alex-kokorin@yandex.ru
俄罗斯联邦, 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
俄罗斯联邦, Moscow; Moscow
A. Sukhanov
Zavoisky Kazan Physical-Technical Institute, Russian Academy of Sciences
Email: alex-kokorin@yandex.ru
俄罗斯联邦, Kazan
T. Kálai
Institute of Organic and Medicinal Chemistry, University of Pécs
Email: alex-kokorin@yandex.ru
匈牙利, Pecs, 7602
É. Lamperth
Institute of Organic and Medicinal Chemistry, University of Pécs
Email: alex-kokorin@yandex.ru
匈牙利, Pecs, 7602
K. Hideg
Institute of Organic and Medicinal Chemistry, University of Pécs
Email: alex-kokorin@yandex.ru
匈牙利, Pecs, 7602