N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 LeninskyProsp, Moscow, 119991, Russian Federation.
A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 Vavilov St., Moscow, 119991, Russian Federation.
Chem Asian J. 2018 May 4;13(9):1165-1172. doi: 10.1002/asia.201800214. Epub 2018 Apr 6.
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(NO ) , C(NO ) F, or C(NO ) NF , 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 , that can serve as a measure of the tightness of molecular packing upon crystal formation. Overall, the materials show promising detonation and propulsion parameters.
高氮含量化合物因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，它们在许多科学技术领域有着广泛的应用。了解结构-性质关系的趋势以及如何对其进行修饰对于进一步改进这些化合物至关重要。在此，通过将富氧模块（C(NO ) 、C(NO ) F 或 C(NO ) NF ）安装到一个吸热骨架中，即硝吡唑单元和四唑环的组合，作为设计新型含能化合物的一种方法。这些含氧单元的存在提高了密度、氧平衡和生成焓。所有化合物的结构都通过 XRD 得到了确认。为了进行晶体堆积分析，建议使用新的标准 Δ ，它可以作为衡量晶体形成时分子堆积紧密程度的指标。总的来说，这些材料表现出有前途的爆炸和推进参数。
