L-164 Calculated Detonation Performance of Nitro- and Nitro-/Amino-Substituted Borazene, Borazine and Iminoborane

In view of the predictive capabilities of CHEETAH 2.0 code [22] and the current demand for powerful but also less sensitive explosive molecules, it was considered to screen the theoretical performance of a number of nitro and mixed nitro-amino substituted borazene, borazine, and iminoborane type compounds. According to CHEETAH 2.0 calculations borazines, borazenes and iminobroanes, bearing nitro as well as mixed amino-nitro groups have potential as high explosives. The enthalpy of formation and detonation performance (detonation velocity, detonation pressure, detonation temperature and cylinder expansion energy at V/V0 = 2.0) are reported. Mixed amino-nitro substituted borazine and iminoborane compounds display much higher detonation velocity, detonation pressure, detonation temperature and cylinder expansion energy than comparable all-carbon based molecules at corresponding working densities. The TATB analogous molecules B-trinitro-N-triaminoborazine and N-trinitro-B-triaminoborazine outperform even CL-20 at the TMD of TATB (1.937 g cm^-3).