Pyrazole–Tetrazole Hybrid with Trinitromethyl, Fluorodinitromethyl, or (Difluoroamino)dinitromethyl Groups: High‐Performance Energetic Materials,Chemistry - An Asian Journal

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Pyrazole–Tetrazole Hybrid with Trinitromethyl, Fluorodinitromethyl, or (Difluoroamino)dinitromethyl Groups: High‐Performance Energetic Materials
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2018-04-06 , DOI: 10.1002/asia.201800214
Igor L. Dalinger ₁ , Aleksandr V. Kormanov ₁ , Kyrill Yu. Suponitsky ₂ , Nikita V. Muravyev ₃ , Aleksei B. Sheremetev ₁

Affiliation

High‐nitrogen‐content compounds have attracted great scientific interest and technological importance because of their unique energy content, and they find diverse applications in many fields of science and technology. Understanding of structure–property relationship trends and how to modify them is of paramount importance for their further improvement. Herein, the installation of oxygen‐rich modules, C(NO₂)₃, C(NO₂)₂F, or C(NO₂)₂NF₂, into an endothermic framework, that is, the combination of a nitropyrazole unit and tetrazole ring, is used as a way to design novel energetic compounds. Density, oxygen balance, and enthalpy of formation are enhanced by the presence of these oxygen‐containing units. The structures of all compounds were confirmed by XRD. For crystal packing analysis, it is proposed to use new criterion, Δ_OED, that can serve as a measure of the tightness of molecular packing upon crystal formation. Overall, the materials show promising detonation and propulsion parameters.

中文翻译：

具有三硝基甲基，氟二硝基甲基或（二氟氨基）二硝基甲基基团的吡唑-四唑杂化物：高性能含能材料

高氮含量的化合物由于其独特的能量含量而引起了极大的科学兴趣和技术重要性，并且在许多科学和技术领域中都有着广泛的应用。了解结构与财产之间的关系趋势以及如何对其进行修改对于它们的进一步改进至关重要。在此，安装富氧模块C（NO ₂）₃，C（NO ₂）₂ F或C（NO ₂）₂ NF ₂在吸热框架中，即硝基吡唑单元和四唑环的组合，被用作设计新型高能化合物的方法。这些含氧单元的存在增强了密度，氧平衡和形成焓。所有化合物的结构均通过XRD确证。对于晶体堆积分析，建议使用新的标准_ΔOED，该标准可以用来衡量晶体形成时分子堆积的紧密度。总体而言，这些材料显示出令人鼓舞的爆炸和推进参数。

更新日期：2018-04-06

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