Boosting the performance of energetic materials through thermally-induced conformational transition

Abstract

In this study, the desirable U-conformations of 3,3′-bis(1H-tetrazol-5-yl)-4,4′-azofurazan (DTAZF) were prepared through thermally-induced conformational transition from S-DTAZF crystals, as confirmed by single crystal X-ray diffraction. U-DTAZF exhibited increases of 0.05 g cm⁻³ (2.9%), 106 kJ mol⁻¹ (9.4%), 275 m s⁻¹ (3.7%) and 2.2 GPa (8.9%) in density, heat of formation, detonation velocity and detonation pressure, respectively, compared to those of S-DTAZF; meanwhile, it showed comparable sensitivities toward impact and friction and an acceptable decrease in thermal stability. The results of this study provide a new path for improving the performance of energetic materials.