Theoretical predictions on pentaerythritol tetranitrate‐based high energy density compounds

Abstract

AbstractA novel family of pentaerythritol tetranitrate (PETN) derivatives based parent PETN skeleton were designed by introducing two energetic groups –NF2 and –NO2. Their electronic structure, heats of formation, detonation properties, impact sensitivity, and thermal stability were investigated by using density functional theory. The findings reveal that most of the title compounds have good detonation performance. The –NF2 group played an important role in improving the densities, heats of detonation, and detonation properties of the designed molecules. The values of h50 for almost all the PETN derivatives are higher than that of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine. An analysis of bond dissociation energy suggests that the N‐NO2 bond tends to be a trigger bond in thermal decomposition. Taking both detonation properties and thermal stabilities into consideration, the three compounds may be selected as potential high‐energy‐density compounds.