The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds

Searching for energetic materials that balance detonation performance with sensitivity is an enduring ambition in the evolution of high‐energy density materials (HEDMs). The coplanar molecular structures of energetic compounds have a powerful impact on performance. Novel compounds of bis(nitrotriazoles) tetrazine (BNTT) were designed and investigated by density functional theory methods. The coplanar BNTT's oxides were a highlight in molecules with superior performance and acceptable sensitivities. Results showed that all these designed compounds possess high densities, positive heats of formation, remarkable detonation performance, and acceptable impact sensitivity. In particular, B1‐3 possessed higher density (ρ = 1.97 g cm−3) and exhibited good balance between detonation performance (Q = 1779.83 cal g−1, D = 9.48 km s−1, P = 42.01 GPa) and sensitivity (h50% = 28 cm) than trinitroperhydro‐1,3,5‐triazine (RDX). The theoretical study demonstrated that all designed compounds possess acceptable sensitivity. They were seen as the potential candidates of HEDMs. The coplanar molecular structure of an energetic compound has a powerful impact on performance. Here, the novel compounds of bis(nitrotriazoles) tetrazine (BNTT) were designed and investigated by density functional theory method. However, the coplanar BNTT's oxides demonstrated a highlight of molecular design with good balance between superior performance with acceptable sensitivities. This work provides the theoretical molecule design and reasonable synthesis path for further experimental synthesis and testing.