A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical
AbstractSpin-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. View Full-Text
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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, 8, 334.
Romanov VE, Bagryanskaya IY, Gorbunov DE, Gritsan NP, Zaytseva EV, Luneau D, Tretyakov EV. A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical. Crystals. 2018; 8(9):334.Chicago/Turabian Style
Romanov, Vasily E.; Bagryanskaya, Irina Y.; Gorbunov, Dmitry E.; Gritsan, Nina P.; Zaytseva, Elena V.; Luneau, Dominique; Tretyakov, Evgeny V. 2018. "A Crystallographic Study of a Novel Tetrazolyl-Substituted Nitronyl Nitroxide Radical." Crystals 8, no. 9: 334.
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