Kinga Wzgarda-Raj, Adrian Olszewski, Marcin Palusiak
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引用次数: 0
摘要
硫脲与吡嗪 N-氧化物的共晶体，即硫脲-吡嗪 N-氧化物 (2/1)，C4H4N2O-2CH4N2S，(I) 以及与吩嗪的共晶体，即硫脲-吩嗪 (6/7)，7C12H8N2-6CH4N2S，(II)，均在单斜空间群 P21/c 中结晶。在结晶状态下，两种成分的分子通过 N-H...N 氢键相连。此外，在这两种晶体结构中，硫脲分子之间还存在 R22(8) 氢键合子。此外，硫脲分子中的 -NH 基团与 N-氧化环中的 N 原子和 O 原子之间的分叉氢键 [在 (I) 中]，以及中央吩嗪环中的 N 原子之间的分叉氢键 [在 (II) 中]，在这两种结构中都发挥了重要作用。我们使用量子化学方法对这一新出现的主题进行了深入研究。
The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.
Cocrystals of thiourea with pyrazine N-oxide as thiourea-pyrazine N-oxide (2/1), C4H4N2O·2CH4N2S, (I), and with phenazine as thiourea-phenazine (6/7), 7C12H8N2·6CH4N2S, (II), both crystallize in the monoclinic space group P21/c. In the crystalline state, molecules of both components are linked by N-H...N hydrogen bonds. In addition, there are R22(8) hydrogen-bond synthons between thiourea molecules in both crystal structures. Furthermore, bifurcated hydrogen bonds between the -NH groups in the thiourea molecule and the N and O atoms in the N-oxide ring [in (I)], as well as the N atom in the central phenazine ring [in (II)], play a significant role in both structures. This emerging motif was thoroughly examined using quantum chemistry methods.
期刊介绍：
Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.
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