Computational design of high energy density materials with zero oxygen balance: A combination of furazan and piperazine rings

摘要: Abstract The development of novel high energy density materials (HEDMs) with balanced detonation performance and sensitivity is a long-term goal in the energetic material field. In this work, by means functional theory, we systematically investigated physicochemical properties three HEDMs constructed from furazan piperazine frameworks zero oxygen balance. Our results show that all these compounds have densities (2.01–2.06 g·cm−3), positive heats formation (94.48–1132.95 kJ·mol−1), excellent (detonation velocity 9.24–9.85 km·s−1; pressure 40.33–46.47 GPa) acceptable impact (H50 26–44 cm). However, based on bond dissociation (BDE) calculations, it found only compound 1 thermally stable. Given properties, could be expected most promising HEDM sensitivity. Meanwhile, also demonstrated introduction coupled heterocyclic backbone balance an effective strategy to achieve good between