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

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 of density functional theory, we systematically investigated physicochemical and energetic properties of three novel HEDMs constructed from furazan and piperazine frameworks with zero oxygen balance. Our results show that all these compounds have high densities (2.01–2.06 g·cm −3 ), positive heats of formation (94.48–1132.95 kJ·mol −1 ), excellent detonation performance (detonation velocity 9.24–9.85 km·s −1 ; detonation pressure 40.33–46.47 GPa) and acceptable impact sensitivity ( H 50 26–44 cm). However, based on bond dissociation energy (BDE) calculations, it is found that only compound 1 is thermally stable. Given these properties, it could be expected compound 1 is the most promising HEDM with acceptable sensitivity. Meanwhile, in this work, it is also demonstrated that the introduction of coupled heterocyclic backbone and zero oxygen balance is an effective strategy to achieve a good balance between detonation performance and sensitivity.