ABSTRACT
Density functional theory calculations were performed to look for potential energetic materials and discuss the effects of various substituents (NO2, CN, NH2, N3, NHNO2 and ONO2) on the detonation performance and stability of thirty dipicrylamine (DPA) derivatives. It is found that the number of substituents has little effect on the molecular densities, detonation velocities, and detonation pressures for CN, N3, and NH2 derivatives, while these quantities show a gradually increasing trend with the number of substituents growing in NHNO2, NO2, and ONO2 series molecules. Moreover,3,5-diazido-N-(3-azido-2,4,6-trinitrophenyl)-2,4,6-trinitroaniline (B4), bis(3,5-diazido-2,4,6-trinitrophenyl)amine (B5), N,N'-(2,4,6-trinitro-5-((2,4,6-trinitrophenyl)amino)-1,3-phenylene)dinitramide (D2), N,N'-(azanediylbis(2,4,6-trinitro-3,1-phenylene))dinitramide (D3), N,N'-(2,4,6-trinitro-5-((2,4,6-trinitro-3-(nitroamino)phenyl)amino)-1,3-phenylene)dinitramide (D4), N,N’,N'‘,N'''-(azanediylbis(2,4,6-trinitrobenzene-5,1,3-triyl))tetranitramide (D5), 2,3,4,5,6-pentanitro-N-(2,3,4,6-tetranitrophenyl)aniline (E4), bis(2,3,4,5,6-pentanitrophenyl)amine (E5), 2,4,6-trinitro-5-((2,4,6-trinitrophenyl)amino)-1,3-phenylene dinitrate (F2), azanediylbis(2,4,6-trinitro-3,1-phenylene) dinitrate (F3) possess higher explosive power values than RDX. Furthermore, the BDEs of all derivatives are remarkably larger than that of RDX, and the h50 of mostly designed molecules is larger than that of CL-20. Due to the good detonation performance and stability, D4, D5, and E5 are recommended as potential energetic materials.
Acknowledgments
This work was supported by the Henan Provincial Science and Technology Foundation (No: 202102210236), Natural Science Foundation of Henan Province (No: 202300410155), and the National Natural Science Foundation of China (No: 21006057).
Disclosure statement
No potential conflict of interest was reported by the author(s).