Theoretical Investigations on 4, 10-Dinitro-2, 6,8, 12-tetraoxa-4, 10-diazatetracyclo[5.5.0.05, 903, 11]dodecane

Based on the full optimized molecular geometric structure at B3LYP/cc-pvtz method, the newly designed compound 4, 10-dinitro-2, 6,8, 12-tetraoxa-4, 10-diazatetracyclo[5.5.0.05, 903, 11]dodecane (TEX) was investigated. Additionally, the IR spectrum, the thermal stability, and the detonation performance were predicted. The obtained crystal structure of TEX belongs to Pbca space group and lattice parameters are Z = 8, a = 8.614 A, b = 12.877 A, c = 26.065 A, ρ = 2.015 g·cm–3. Calculation results show that TEX has better detonation properties than HMX and is a high energy density compound with better stability.