Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms

A novel stable energetic compound ( E )‐1,2‐diamino‐1,2‐dinitrodiboron (DANB) was theoretically designed based on the structure of 1,1‐diamino‐2,2‐dinitroethene (FOX‐7). Atomization method in combination with Hess' law was used to predict the heat of formation. The detonation velocity ( D ) and detonation pressure ( P ) of DANB were approximatively estimated by using Kamlet–Jacobs equations. As a result, DANB has huge heat of formation (2013.5 kJ/mol) and specific enthalpy of combustion (−26.4 kJ/g). Furthermore, DANB possesses high crystal density (1.85 g/cm 3 ) and heat of detonation (5476.0 cal/g), which lead to surprising detonation performance ( D  = 10.72 km/s, P  = 51.9 GPa) that is greater than those of FOX‐7 ( D  = 8.63 km/s, P  = 34.0 GPa) and CL‐20 ( D  = 9.62 km/s, P  = 44.1 GPa). More importantly, DANB is very stable because its bond dissociation energy of the weakest bond ( BDE  = 357.8 kJ/mol) is larger than those of the most common explosives, such as FOX‐7 ( BDE  = 200.4 kJ/mol), CL‐20( BDE  = 209.2 kJ/mol), HMX( BDE  = 165.7 kJ/mol), and RDX ( BDE  = 161.4 kJ/mol). Therefore, our results show that DANB is a promising candidate for stable and powerful energetic material.