Several high‐energy‐density strained polycyclic compounds nitromethyl‐l,3‐bishomocubane (NMBHC), nitromethylene‐1,3‐bishomocubane (NMyBHC), and bis(nitromethyl)‐1,3‐bishomocubane (DNTMBHC), which were synthesized for the first time from bishomocubanone, hold potential for application as standalone fuels in liquid bipropellant systems or as additives in liquid and solid propellant formulations. DFT analysis at the B3LYP/6‐31G(d) level of theory was employed to optimize the geometries of the compounds and to determine their densities, heats of formation, and various thermodynamic properties. The density specific impulse, determined by using equilibrium thermodynamics, demonstrated an improvement of 75 s for NMBHC and NMyBHC over standard hydrocarbons. The specific impulse with ammonium perchlorate showed an improvement of 25–30 s over hydroxy‐terminated polybutadiene. Thermogravimetric analysis revealed that NMBHC, NMyBHC, and DNTMBHC evaporated readily with activation energies of 58.8, 69.2, and 74.5 kJ mol⁻¹, respectively.

中文翻译：

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硝基取代双歧杆菌：合成，表征和作为高能材料的应用

合成了几种高能密度的多环化合物硝基甲基-1,3-双嘧菌胺（NMBHC），硝基亚甲基-1,3-双歧杆菌（NMyBHC）和双（硝基甲基）-1,3-双歧杆菌（DNTMBHC）首次从比绍莫马酮中获得，具有作为液体双推进剂系统中的独立燃料或作为液体和固体推进剂配方中的添加剂应用的潜力。在理论上以B3LYP / 6-31G（d）进行DFT分析可优化化合物的几何形状，并确定其密度，形成热和各种热力学性质。通过使用平衡热力学确定的密度比冲量表明，与标准烃相比，NMBHC和NMyBHC的使用寿命提高了75 s。高氯酸铵的比冲量显示比羟基封端的聚丁二烯改善了25-30 s。热重分析表明，NMBHC，NMyBHC和DNTMBHC容易蒸发，活化能为58.8、69.2和74.5 kJ mol。^-1。