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A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical Научная публикация

Общая информация Язык: Английский, Жанр: Статья (Full article),
Статус опубликования: Опубликована, Оригинальность: Оригинальная
Журнал Crystals
, E-ISSN: 2073-4352
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 Romanov Vasily E. 1 , Bagryanskaya Irina Yu. 1,2 , Gorbunov Dmitry E. 2,3 , Gritsan Nina P. 2,3 , Zaytseva Elena V. 1,2 , Luneau Dominique 4 , Tretyakov Evgeny V. 1,2
Организации
1 N. N. Vorozhtsov Institute of Organic Chemistry, 9 Ac. Lavrentiev Avenue, Novosibirsk 630090, Russia
2 Novosibirsk State University, 2 Pirogova Str., Novosibirsk 630090, Russia
3 Institute of Chemical Kinetics and Combustion, 3 Institutskaya Str., Novosibirsk 63009, Russia
4 Universit´e Claude Bernard Lyon-1, Campus de La Doua, 69622 Villeurbanne CEDEX, France

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
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:
Web of science WOS:000447917200003
Scopus 2-s2.0-85052619978
РИНЦ 35772513
Chemical Abstracts 2018:1969702
Chemical Abstracts (print) 170:75172
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