Design and Evaluation of Novel Energetic Materials Based on Tricyclo[3.1.1.12,4]

Abstract

A novel series of high-energy density compounds based on the Tricyclic[3.1.1.1^2,4]octane skeleton has been designed. Four of these compounds exhibit theoretical densities exceeding 1.90 g·cm⁻³, detonation velocities surpassing 9.0 km·s⁻¹, and three of these compounds exhibit detonation pressures above 40 GPa. Among them, compound Tec-5 demonstrates the best overall performance, with an oxygen balance of 2.37%, a density of 1.91 g·cm⁻³, a detonation velocity of 9.54 km·s⁻¹, and a detonation pressure of 42.70 GPa. These findings suggest that potentially high energy density compounds can be designed through the combination of nitrogen-containing cage skeletons with energetic groups. At the same time, the nitro group has a positive effect on the theoretical density and enthalpy of formation of the compound, but its influence on the detonation velocity, detonation pressure and detonation heat are weaker than oxygen balance.