DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5‐d]pyridazine based energetic materials

Abstract

AbstractA series of bridged triazolo[4,5‐d]pyridazine based energetic materials were optimized at B3LYP/6‐311G(d, p) level of density functional theory (DFT), and their detonation properties and sensitivities were calculated. The results show that the NN bridge/N3 group were beneficial to improve values of heats of formation while NN bridge/C(NO2)3 group can improve detonation properties remarkably. In view of the sensitivities, compound F2 possesses the minimum values of impact sensitivity which reveals that NHNH bridge/C(NO2)3 group will decrease the stability of the designed compounds. Take both of detonation properties and sensitivities into consideration, compounds C8, E7, E8, F8 were screened as candidates of potential energetic materials since these compounds possess similar detonation properties and sensitivities values to those of RDX. All the calculated results were except to shine lights on the design and synthesis of novel high energy density materials.