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 P 2 1 / C space group symmetry.