Computational studies on the triazole-based high energy materials

In this work, the properties of the dinitro-triazole-based high nitrogen compounds were studied theoretically to facilitate further developments. The gas-phase heats of formation were predicted based on the isodesmic reactions by using the DFT-B3PW91/6-31G(d,p) method. The solid-phase heats of formation and heats of sublimation were estimated in the framework of the Politzer approach. The designed molecules show solid-phase heats of formation above 180.0 kcal/mol. The crystal density has been computed using molecular packing calculations with CVFF force field. Detonation properties of the designed compounds were evaluated by using the Kamlet–Jacobs equation based on predicted densities and heats of formation. Designed triazole-based derivatives show detonation velocity (D) over 8.3 km/s and detonation pressure (P) above 30 GPa. Thermal stability was evaluated via bond dissociation energies (BDEs) of the weakest C–NO2 bond at B3PW91/6-31G(d,p) level. Bond dissociation energy analysis revealed that designed molecules are better candidates considering stability.