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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >High-density HNIW/TNT cocrystal synthesized using a green chemical method
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High-density HNIW/TNT cocrystal synthesized using a green chemical method

机译：使用绿色化学方法合成高密度HNIW / TNT COCRYSTAL

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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 C_(13)H_(11)N_(15)O_(18) 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 singlecrystal 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 hydrogenbonded 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 -NO_2 (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.
机译：实现更好的精力充沛材料的主要挑战是提高密度。本文用TNT（2,4）（2,4）（2,4使用乙醇以绿色化学法合成6-三氮甲苯。将COCrystal配制成C_（13）H_（11）N_（15）O_（18），并且具有比预先发布的更高的密度（1.934g cm〜（-3））（1.846g cm〜（-3））。该高密度的Cocrystal具有一种新的结构，其可以通过不同类型的氢键来证实。在使用单次X射线衍射，粉末X射线衍射，傅立叶变换 - 红外光谱和拉曼光谱法，在环境条件下在环境条件下将HNIW与TNT连接的主要驱动力。结果表明，新的HNIW / TNT COCrystals的结构由三维氢粘合链组成，利用熟悉的HNIW-TNT多组分超分子结构，其中两个氢键链在-NO2（HNIW）和-CH之间（TNT）和一个氢键链位于-CH（HNIW）和-NO_2（TNT）之间。使用X射线光电子谱跟踪对新的COCrystal中的电子结合能量和元素类型的变化。同时，由于氢键，通过氢键合后的金属化学特性改变。发现新的HNIW / TNT COCRYSTAL比HNIW更热稳定。研究了新的COCrystal分解的热力学方面，以解释这种观察。新的HNIW / TNT COCrystals的爆震速度为8631M S〜（-1），接近HNIW，而机械敏感性低于HNIW。

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