The main challenge for achieving better energetic materials is to increase their density. In this paper, cocrystals of HNIW (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane, often referred to as CL-20) with TNT (2,4,6-trinitrotoluene) were synthesized using ethanol in a green chemical method. The cocrystal was formulated as C13H11N15O18 and possesses a higher density (1.934 g cm-3) than published previously (1.846 g cm-3). This high-density cocrystal possesses a new structure, which can be substantiated by the different types of hydrogen bonds. The predominant driving forces that connect HNIW with TNT in the new cocrystal were studied at ambient conditions using single-crystal X-ray diffraction, powder X-ray diffraction, Fourier transform-infrared spectroscopy and Raman spectroscopy. The results reveal that the structure of the new HNIW/TNT cocrystals consists of three one-dimensional hydrogen-bonded chains exploiting the familiar HNIW-TNT multi-component supramolecular structure, in which two hydrogen-bonded chains are between -NO2 (HNIW) and -CH (TNT), and one hydrogen-bonded chain is between -CH (HNIW) and -NO2 (TNT). The changes to the electron binding energy and type of element in the new cocrystal were traced using X-ray photoelectron spectroscopy. Meanwhile, the physicochemical characteristics alter after cocrystallization due to the hydrogen bonding. It was found that the new HNIW/TNT cocrystal is more thermodynamically stable than HNIW. Thermodynamic aspects of new cocrystal decomposition are investigated in order to explain this observation. The detonation velocity of new HNIW/TNT cocrystals is 8631 m s-1, close to that of HNIW, whereas the mechanical sensitivity is lower than HNIW.

中文翻译：

---

采用绿色化学方法合成的高密度HNIW/TNT共晶。


获得更好的含能材料的主要挑战是增加其密度。在本文中，HNIW（2,4,6,8,10,12-六硝基-2,4,6,8,10,12-六氮杂异乌兹烷，通常称为 CL-20）与 TNT（2,4 ,6-三硝基甲苯）采用乙醇以绿色化学方法合成。该共晶的配方为 C13H11N15O18，其密度 (1.934 g cm-3) 比之前公布的密度 (1.846 g cm-3) 更高。这种高密度共晶具有新的结构，可以通过不同类型的氢键来证实。在环境条件下，使用单晶 X 射线衍射、粉末 X 射线衍射、傅里叶变换红外光谱和拉曼光谱研究了新共晶中连接 HNIW 和 TNT 的主要驱动力。结果表明，新型 HNIW/TNT 共晶的结构由三个一维氢键链组成，利用了熟悉的 HNIW-TNT 多组分超分子结构，其中两个氢键链位于 -NO2 (HNIW) 和-CH(TNT)，-CH(HNIW)和-NO2(TNT)之间有一个氢键链。使用 X 射线光电子能谱追踪了新共晶中电子结合能和元素类型的变化。同时，由于氢键作用，共结晶后物理化学特性发生变化。结果发现，新型 HNIW/TNT 共晶比 HNIW 具有更高的热力学稳定性。为了解释这一观察结果，研究了新共晶分解的热力学方面。新型HNIW/TNT共晶的爆速为8631 m s-1，与HNIW接近，但机械灵敏度低于HNIW。