Design of Zero Oxygen Balance Energetic Materials on the Basis of Diels-Alder Chemistry

Herein, a novel zero oxygen balance polycyclic energetic compound trans-3,3,4,4,7,7,8,8-octanitro-9,10-dioxatricyclo[4.2.1.1 ^2,5 ]-decane (trans-BIT) was designed and expected to exhibit high crystal density (ρ = 2.06 g/cm ³ ), outstanding detonation performance (D = 9.473 km/s, P = 42.2 GPa), and promising thermostability and sensitivity. We proposed that the synthesis of this compound could be achieved via a facile Diels-Alder reaction, using tetranitroethylene and oxadiazole as starting materials. We also predicted that the crystal structure of trans-BIT would have P2 ₁ /C space group symmetry.