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Theoretical evaluation of hexazinane as a basic component of nitrogen-rich energetic onium salts
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-05-14 , DOI: 10.1039/d0me00007h Sergey V. Bondarchuk 1, 2, 3, 4
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-05-14 , DOI: 10.1039/d0me00007h Sergey V. Bondarchuk 1, 2, 3, 4
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In the present paper, we report a comprehensive theoretical evaluation of a hypothetical compound, hexazinane (cyclo-H6N6), and its 10 onium salts as high-energy density materials. Crystal structure prediction, which included dynamical and mechanical stability criteria estimation, found a P21/c space group crystal structure to be the lowest energy polymorph. Prediction of the chemical reactivity parameters of a hexazinane molecule revealed a strong basic character comparable with those of secondary and tertiary aliphatic amines. The onium salts of hexazinane with the carbon-free inorganic anions (NxOy)− and with several low carbon content organic anions demonstrate excellent detonation characteristics. Hexazinanium nitrate H7N6+NO3− has detonation performance comparable with ε-CL-20, the most powerful non-nuclear explosive known. The corresponding salts with dinitramide N(NO2)2− and nitrite NO2− anions have only slightly lower characteristics more powerful than all known explosives, except for ε-CL-20 and octanitrocubane. The reported “green” energetic materials also demonstrate excellent propulsive performance, and, if synthesized, these may find potential applications as solid rocket propellants.
中文翻译：
六氮烷作为富氮高能盐的基本成分的理论评价
在本文中，我们报告了对假设化合物六嗪烷（环-H 6 N 6）及其10种鎓盐作为高能密度材料的综合理论评估。晶体结构预测（包括动力学和机械稳定性标准估计）发现P 2 1 / c空间群晶体结构是最低能量的多晶型物。六嗪烷分子的化学反应性参数的预测显示了与仲和叔脂族胺相当的强碱性。六嗪烷与无碳无机阴离子（N x O y）的鎓盐-且具有几种低碳含量的有机阴离子具有出色的爆炸特性。硝酸盐Hexazinaniumħ 7 Ñ 6 + NO 3 -具有爆轰性能与ε-CL-20，已知的最强大的非核爆炸媲美。用二硝N（NO相应的盐2）2 -和亚硝酸盐NO 2 -的阴离子仅具有稍低的特性比所有已知的炸药更强大，除了ε-CL-20和八硝基立方烷。报道的“绿色”高能材料还具有出色的推进性能，如果合成，这些材料可能会作为固体火箭推进剂获得潜在应用。
更新日期：2020-05-14
中文翻译：
六氮烷作为富氮高能盐的基本成分的理论评价
在本文中，我们报告了对假设化合物六嗪烷（环-H 6 N 6）及其10种鎓盐作为高能密度材料的综合理论评估。晶体结构预测（包括动力学和机械稳定性标准估计）发现P 2 1 / c空间群晶体结构是最低能量的多晶型物。六嗪烷分子的化学反应性参数的预测显示了与仲和叔脂族胺相当的强碱性。六嗪烷与无碳无机阴离子（N x O y）的鎓盐-且具有几种低碳含量的有机阴离子具有出色的爆炸特性。硝酸盐Hexazinaniumħ 7 Ñ 6 + NO 3 -具有爆轰性能与ε-CL-20，已知的最强大的非核爆炸媲美。用二硝N（NO相应的盐2）2 -和亚硝酸盐NO 2 -的阴离子仅具有稍低的特性比所有已知的炸药更强大，除了ε-CL-20和八硝基立方烷。报道的“绿色”高能材料还具有出色的推进性能，如果合成，这些材料可能会作为固体火箭推进剂获得潜在应用。
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