Design of Energetic Materials Based on Asymmetric Oxadiazole.

ABSTRACT: A new family of asymmetric oxadiazole based energetic compounds were designed. Their electronic structures, heats of formation, detonation properties and stabilities were investigated by density functional theory. The results show that all the designed compounds have high positive heats of formation ranging from 115.4 to 2122.2 kJ mol^-1. -N- bridge/-N₃ groups played an important role in improving heats of formation while -O- bridge/-NF₂ group made more contributions to the densities of the designed compounds. Detonation properties show that some compounds have equal or higher detonation velocities than RDX, while some other have higher detonation pressures than RDX. All the designed compounds have better impact sensitivities than those of RDX and HMX and me

SUBMITTER: Jin X 

PROVIDER: S-EPMC6547946 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature