145
Views
1
CrossRef citations to date
0
Altmetric
Articles

Substituent effects on detonation properties and stability of energetic dipicrylamine derivatives from a theoretical study

, &
Pages 67-73 | Received 07 Apr 2020, Accepted 17 Dec 2020, Published online: 12 Jan 2021
 

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).

Additional information

Funding

This work was supported by the Henan Provincial Science and Technology Foundation [grant number 202102210236], Natural Science Foundation of Henan Province [grant number 202300410155], and the National Natural Science Foundation of China [grant number 21006057].

Log in via your institution

Log in to Taylor & Francis Online

PDF download + Online access

  • 48 hours access to article PDF & online version
  • Article PDF can be downloaded
  • Article PDF can be printed
USD 61.00 Add to cart

Issue Purchase

  • 30 days online access to complete issue
  • Article PDFs can be downloaded
  • Article PDFs can be printed
USD 827.00 Add to cart

* Local tax will be added as applicable

Related Research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.