起爆
等键反应
化学
标准生成焓
爆速
高能材料
分子轨道
物理化学
晶体结构
单晶
原子轨道
爆炸物
计算化学
分析化学(期刊)
有机化学
结晶学
分子
物理
电子
量子力学
作者
Xinghui Jin,Menghui Xiao,Changying Wang,Chong Zhang,Jianhua Zhou,Bingcheng Hu
标识
DOI:10.1002/ejoc.201801525
摘要
A family of biheterocyclic energetic materials based on 1,3‐diazocyclopentane were synthesized and characterized by IR, NMR, MS, and elemental analysis. The crystal structures of compounds 8 and 9 were determined by single‐crystal X‐ray diffraction. Heats of formation, detonation properties were calculated by isodesmic reactions and Kamlet–Jacobs equations, respectively. The safety parameters associated with impact sensitivity and friction sensitivity were also investigated. It is noteworthy that compounds 5 and 6 possess excellent detonation properties (detonation velocities were 8.89 and 8.66 km s –1 ; detonation pressures were 35.8 and 32.7 GPa, respectively) and acceptable sensitivities (impact sensitivities were 10 and 13 J; friction sensitivities were 103 and 87 N, respectively). In addition, electronic properties (such as frontier molecular orbitals, electronic densities and electrostatic potentials) of compounds 5 and 6 were also simulated accurately to give an assessment of their physicochemical properties.
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