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

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

Журнал

Crystals
ISSN: 2073-4352

Вых. Данные

Год: 2018, Том: 8, Номер: 9, Номер статьи : 334, Страниц : 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	(Данные Web of science) NN Vorozhtsov Inst Organ Chem, 9 Ac Lavrentiev Ave, Novosibirsk 630090, Russia
2	(Данные Web of science) Novosibirsk State Univ, 2 Pirogova Str, Novosibirsk 630090, Russia
3	(Данные Web of science) Inst Chem Kinet & Combust, 3 Inst Skaya Str, Novosibirsk 63009, Russia
4	(Данные Web of science) Univ Claude Bernard Lyon 1, Campus Doua, F-69622 Villeurbanne, France

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 angstrom) and inter-molecular hydrogen bonds (NH center dot center dot center dot O, 1.91 angstrom) are formed between NH groups of the tetrazole cycles and 0 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 angstrom) and between the 0 and C atoms (3.096 angstrom) 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 approximate to 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.

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 . DOI: 10.3390/cryst8090334 WOS Scopus РИНЦ

Полный текст от издателя

Опубликована online:

21 авг. 2018 г.

Web of science	WOS:000447917200003
Scopus	2-s2.0-85052619978
РИНЦ	35772513
OpenAlex	W2888070089