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/cm³) 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.