A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical Научная публикация
Журнал |
Crystals
, E-ISSN: 2073-4352 |
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Вых. Данные | Год: 2018, Том: 8, Номер: 9, Номер статьи : 334, Страниц : 7 DOI: 10.3390/cryst8090334 | ||||||||
Ключевые слова | stable radicals; nitronyl nitroxides; tetrazoles; hydrogen bonding; crystal structure; exchange interaction; density functional theory | ||||||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Российский фонд фундаментальных исследований | 17-53-150020 (АААА-А17-117040510200-1) |
2 | Российский научный фонд | 16-13-10155 |
Реферат:
Spin-labelled compounds are widely used in chemistry, physics, biology, and material
sciences, but the directed synthesis of some functionalized organic radicals is still a challenge.
We succeeded in the preparation of a tetrazolyl-substituted nitronyl nitroxide radical in pure
crystalline form. According to the single-crystal X-ray data, intra-(NH . . . O, 2.43 Å) and
inter-molecular hydrogen bonds (NH . . . O, 1.91 Å) are formed between NH groups of the tetrazole
cycles and O atoms of the paramagnetic moieties. The intermolecular H-bonds connect the molecules forming chains along the a-axis. Moreover, there are short intermolecular contacts between the O atoms (3.096 Å) and between the O and C atoms (3.096 Å) of the nitronyl nitroxide moieties within the chain. The spin-unrestricted broken-symmetry calculations performed at the BS-UB3LYP/def2-TZVP level of theory predicted a sufficient ferromagnetic interaction (J ≈ 20 cm–1) between the adjacent radicals inside the chain, but a weak antiferromagnetic interaction (−J ≤0.2 cm−1) between the nearest radicals belonging to the different chains. Thus, a rare case when stable radicals, the tetrazolyl-substituted nitronyl nitroxides, are ordered into ferromagnetic chains was revealed; an investigation of the magneto-structural correlations inherent in the nitroxide radical will demand a special experiment in the sub-Kelvin regime.
Библиографическая ссылка:
Romanov V.E.
, Bagryanskaya I.Y.
, Gorbunov D.E.
, Gritsan N.P.
, Zaytseva E.V.
, Luneau D.
, Tretyakov E.V.
A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical
Crystals. 2018. V.8. N9. 334 :1-7. DOI: 10.3390/cryst8090334 WOS Scopus РИНЦ
A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical
Crystals. 2018. V.8. N9. 334 :1-7. DOI: 10.3390/cryst8090334 WOS Scopus РИНЦ
Файлы:
Полный текст от издателя
Даты:
Поступила в редакцию: | 10 авг. 2018 г. |
Принята к публикации: | 19 авг. 2018 г. |
Опубликована online: | 21 авг. 2018 г. |
Опубликована в печати: | 1 сент. 2018 г. |
Идентификаторы БД:
Web of science | WOS:000447917200003 |
Scopus | 2-s2.0-85052619978 |
РИНЦ | 35772513 |
Chemical Abstracts | 2018:1969702 |
Chemical Abstracts (print) | 170:75172 |
OpenAlex | W2888070089 |