Abstract
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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