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Highly Thermostable Insensitive Energetic Polynitrophenyl-Substituted Furazan (Furoxan)-Annelated Azepines
ACS Applied Energy Materials ( IF 5.4 ) Pub Date : 2020-07-02 00:00:00 , DOI: 10.1021/acsaem.0c01181 Ning Liu 1 , Chuan Xiao 2 , Binghui Duan 1 , Xianming Lu 1 , Bozhou Wang 1 , Jiaoqiang Zhang 3 , Qi-Long Yan 4
ACS Applied Energy Materials ( IF 5.4 ) Pub Date : 2020-07-02 00:00:00 , DOI: 10.1021/acsaem.0c01181 Ning Liu 1 , Chuan Xiao 2 , Binghui Duan 1 , Xianming Lu 1 , Bozhou Wang 1 , Jiaoqiang Zhang 3 , Qi-Long Yan 4
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Achieving high thermal stability and low mechanical sensitivity are two major goals in the development of energetic compounds. Six highly stable insensitive polynitrophenyl-substituted furazan (furoxan)-annelated azepines have been prepared and characterized in this work. All the involved compounds were characterized by 1H and 13C NMR spectroscopy, IR spectroscopy, and elemental analysis, and four of them were further supported by single-crystal X-ray diffraction investigations. Moreover, their thermal stabilities and mechanical sensitivities were evaluated. All energetic compounds exhibited excellent thermal stabilities with decomposition temperatures ranging from 290 to 333 °C. Compounds 1c and 2c exhibit extremely low mechanical sensitivity (IS >40 J and FS > 360 N). Based on experimental densities and calculated heat of formation, the detonation velocities and pressures for the energetic compounds were calculated using EXPLO5 (V6.04) with the corresponding results in the range of 26.4 to 29.9 GPa and 7979 m s–1 to 8356 m s–1. The detailed study based on Hirshfeld surfaces and electrostatic potential (ESP) analysis was used to illustrate the relationship between molecular structures and sensitivity of these compounds. The comprehensive performances of these materials are superior to those of the widely used heat-resistant explosive HNS (2,2′,4,4′,6,6′-hexanitrostilbene).
中文翻译：
高度耐热的不敏感高能多硝基苯基取代的呋喃山（呋喃喃）-环戊烷
实现高热稳定性和低机械灵敏度是高能化合物开发的两个主要目标。已经制备了六种高度稳定的不敏感的多硝基苯基取代的呋喃山（呋喃喃）-酰胺化的ze庚因，并在这项工作中进行了表征。所有涉及的化合物都通过1 H和13 C NMR光谱，IR光谱和元素分析进行了表征，其中四个通过单晶X射线衍射研究得到了进一步支持。此外，评估了它们的热稳定性和机械敏感性。所有高能化合物均表现出出色的热稳定性，分解温度范围为290至333°C。化合物1c和2c表现出极低的机械灵敏度（IS> 40 J和FS> 360 N）。根据实验密度和计算出的形成热，使用EXPLO5（V6.04）计算高能化合物的爆炸速度和压力，其相应结果范围为26.4至29.9 GPa和7979 ms –1至8356 ms –1。基于Hirshfeld表面和静电势（ESP）分析的详细研究用于说明这些化合物的分子结构与敏感性之间的关系。这些材料的综合性能优于广泛使用的耐热炸药HNS（2,2'，4,4'，6,6'-六硝基sti）。
更新日期：2020-07-02
中文翻译：
高度耐热的不敏感高能多硝基苯基取代的呋喃山（呋喃喃）-环戊烷
实现高热稳定性和低机械灵敏度是高能化合物开发的两个主要目标。已经制备了六种高度稳定的不敏感的多硝基苯基取代的呋喃山（呋喃喃）-酰胺化的ze庚因，并在这项工作中进行了表征。所有涉及的化合物都通过1 H和13 C NMR光谱，IR光谱和元素分析进行了表征，其中四个通过单晶X射线衍射研究得到了进一步支持。此外，评估了它们的热稳定性和机械敏感性。所有高能化合物均表现出出色的热稳定性，分解温度范围为290至333°C。化合物1c和2c表现出极低的机械灵敏度（IS> 40 J和FS> 360 N）。根据实验密度和计算出的形成热，使用EXPLO5（V6.04）计算高能化合物的爆炸速度和压力，其相应结果范围为26.4至29.9 GPa和7979 ms –1至8356 ms –1。基于Hirshfeld表面和静电势（ESP）分析的详细研究用于说明这些化合物的分子结构与敏感性之间的关系。这些材料的综合性能优于广泛使用的耐热炸药HNS（2,2'，4,4'，6,6'-六硝基sti）。
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