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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Computational, ~1H NMR, and X-ray structural studies on 1-arylurazole tetrazane dimers
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Computational, ~1H NMR, and X-ray structural studies on 1-arylurazole tetrazane dimers

机译：1-芳基脲四氮烷二聚体的计算，〜1H NMR和X射线结构研究

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摘要

Nitrogen-centered urazole radicals exist in equilibrium with tetrazane dimers in solution. The equilibrium established typically favors the free-radical form. However, 1-arylurazole radicals bearing substituents at the ortho position favor the dimeric form. We were able to determine the structure of one of the dimers (substituted at both ortho positions with methyl groups), namely 1,2-(2,4-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-4-methyl-3,5-dioxo-l,2,4-triazolidin-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione, C_24H_28N_6O_4, via X-ray crystallography. The experimentally determined structure agreed well with the computationally obtained geometry at the B3LYP/6-311G(d,p) level of theory. The preferred syn conformation of these 1-arylurazole dimers results in the two aromatic rings being proximate and nearly parallel, which leads to some interesting shielding effects of certain signals in the ~1H NMR spectrum. Armed with this information, we were able to decipher the more complicated H NMR spectrum obtained from a dimer that was monosubstituted at the ortho position with a methyl group.
机译：以溶液中的四氮烷二聚体在均氮中存在氮浓缩的尿唑基团。建立的均衡通常有利于自由基形式。然而，1-芳基唑基团在邻位轴承取代基的取代基赞成二聚体形式。我们能够确定其中一个二聚体的结构（在邻位与甲基取代），即1,2-（2,4-二甲基苯基）-2- [2-（2,4-二甲基苯基）-4 - 甲基-3,5-二氧氧-1,2,4-三唑烷-1-基] -4-甲基-1,2,4-三唑烷-3,5-二酮，C_24H_28N_6O_4，通过X射线晶体学。实验确定的结构与B3LYP / 6-311G（D，P）理论水平的计算获得的几何相同。这些1-芳基脲二聚体的优选的SYN构象导致两个芳环近似且几乎平行，这导致某些信号在〜1H NMR光谱中的一些有趣的屏蔽效应。通过这些信息，我们能够破译从用甲基在邻位在邻位中取代的二聚体获得的更复杂的H NMR光谱。

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