Green primary energetic materials based on N-(3-nitro-1-(trinitromethyl)-1H-1,2,4-triazol-5-yl) nitramide
Green primary energetic materials based on N-(3-nitro-1-(trinitromethyl)-1H-1,2,4-triazol-5-yl) nitramide
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基于N-(3-硝基-1-(三硝基甲基)-1H-1,2,4-三唑-5-基)硝酰胺的绿色一次含能材料
DOI：
10.1039/c7nj01917c
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发表时间：
2017-09-07
影响因子：
3.3
通讯作者：
Zhang, Qinghua
中科院分区：
文献类型：
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作者：
Liu, Tianlin;Qi, Xiujuan;Zhang, Qinghua
本研究以N-（3-硝基-1-（三硝基甲基）-1，2，4-三唑-5-基）硝酰胺为原料，合成了一系列高能量密度材料（1个中心点2 H（2）O-9），并通过H-1 NMR、C-13 NMR、IR、元素分析和单晶X射线衍射等手段对其结构进行了表征。结果表明，3-硝基-5-（硝基亚氨基）-1-（三硝基甲基）-1，2，4-三唑钾水合物（2个中心点H2O）具有无限二维金属有机骨架（MOF），其中含有配位基团NO2和金属阳离子K+。此外，该2D MOF表现出高氧含量（46.41%）和正氧平衡（14.77%）。使用Gaussian 09和EXPLO 5程序分别计算了新制备的化合物的生成热和爆轰性能。能量评价结果表明，这些化合物具有良好的爆轰性能，其爆轰性能均优于雷酸汞、叠氮化铅、2-重氮-4，6-二硝基苯酚等传统起爆药，在某些情况下甚至超过了RDX的爆轰性能。因此，这些化合物的高爆轰参数使得这些潜在的起爆药能够容易地触发整个爆轰。此外，一些有吸引力的特性，如优异的密度（2.00 g cm（-3）），2 J的撞击感度，32 N的摩擦感度，以及少量的有毒爆炸产物，使2中心点H2O成为生态友好的起爆药。
In this study, a series of high-energy-density materials (1 center dot 2H(2)O-9) based on N-(3-nitro-1-(trinitromethyl)-1,2,4-triazol-5-yl) nitramide were synthesized and structurally characterized using H-1 NMR, C-13 NMR, IR spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The crystal results demonstrated that potassium 3-nitro-5-(nitroimino)-1-(trinitromethyl)-1,2,4-triazolate hydrate (2 center dot H2O) exhibits an infinite two-dimensional (2D) metal-organic framework (MOF) containing the coordination group NO2 and metal cation K+. Additionally, this 2D MOF exhibited a high oxygen content (46.41%) and a positive oxygen balance (14.77%). Heats of formation and the detonation properties of the newly prepared compounds were calculated using the Gaussian 09 and EXPLO 5 programs, respectively. Energetic evaluation indicated that these compounds demonstrate good detonation performances, all of which outperform traditional primary explosives mercury fulminate, lead azide, 2-diazo-4,6-dinitrophenol, and in some cases, even exceed the performance of high explosive RDX. Therefore, the high detonation parameters of the compounds enable these potential primary explosives to trigger the whole detonation easily. Furthermore, several attractive properties, such as an excellent density (2.00 g cm(-3)), an impact sensitivity of 2 J, a friction sensitivity of 32 N, and a low amount of toxic detonation products, make 2 center dot H2O an eco-friendly primary explosive.