Theoretical studies on the structures, heats of formation, energetic properties and pyrolysis mechanisms of nitrogen-rich difurazano[3,4- b :3′,4′- e ]piperazine derivatives and their analogues

摘要: The molecular structure, heats of formation, energetic properties, strain energy and thermal stability for a series substituted difurazano[3,4-b:3′,4′-e]piperazines their analogues were studied using density functional theory. results show that it is useful way to increase the heat formation values compounds by incorporating five- or six-membered aromatic heterocycle construct fused ring system. calculated detonation properties reveal introducing one structure greatly enhances properties. substitution –NF2, –NO2 –NHNO2 group very enhancing performance derivatives. According natural bond orbital analysis, introduction –NO2, –NF2 decreases derivative. There weak N–NO2 conjugation in NO2-substituted An analysis dissociation energies several relatively bonds suggests all unsubstituted derivatives have good stability, but remarkably stability. Considering eight may be considered as potential candidates high-energy materials with less sensitivity.