Open AccessDesign of Energetic Materials Based on Asymmetric Oxadiazole
Author(s) -
Jin Xinghui,
Xiao Menghui,
Zhou Jianhua,
Zhou Guowei,
Hu Bingcheng
Publication year - 2019
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.201900118
Subject(s) - detonation , standard enthalpy of formation , detonation velocity , density functional theory , oxadiazole , thermal stability , materials science , energy density , chemistry , thermal , thermodynamics , computational chemistry , chemical engineering , explosive material , organic chemistry , engineering physics , physics , engineering
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/−N 3 groups played an important role in improving heats of formation while −O− bridge/−NF 2 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 meet the criterion of thermal stability. Finally, some of the compounds were screened as the candidates of high energy density compounds with superior detonation properties and stabilities to that of HMX and their electronic properties were investigated.