Molecular design of a new family of bridged bis(multinitro-triazole) with outstanding oxygen balance as high-density energy compounds

A new family of bridged bis(multinitro-triazole) was designed and investigated using the density functional theory method. The density, oxygen balance, heat of formation, detonation performance, and impact sensitivity were calculated systematically. The results show that the multinitromethyl groups play an important role in increasing densities. At the same time, different bridged groups present diverse performances with high density (1.86-1.96 g·cm⁻³), excellent detonation properties (V = 8.72 km·s⁻¹-9.20 km·s⁻¹; P = 34.54 GPa-39.49 GPa), outstanding oxygen balance (0%-11.59%), and acceptably impact sensitivity. Especially, tetrazine (M7)-bridged and diaminofurazan (M9)-bridged groups are very helpful for enhancing their detonation performance (V_(M7) = 9.12 km·s⁻¹, P_(M7) = 38.51 GPa; V_(M9) = 9.20 km·s⁻¹, P_(M9) = 39.49 GPa), respectively, which are better than RDX. They could be seen as the potential candidates of high energy density materials (HEDMs).