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Exploring high-energy and low-sensitivity energetic compounds based on experiments and DFT studies.

Authors :
Li, Qiaoli
Li, Shenshen
Xiao, Jijun
Source :
New Journal of Chemistry. 11/14/2023, Vol. 47 Issue 42, p19523-19528. 6p.
Publication Year :
2023

Abstract

To date, it has become more and more important to design and synthesize energetic materials that have a good balance between energy and safety. In this study, a new nitrogen-rich energetic compound with high energy and low sensitivity is designed and synthesized. The target compound dihydrazinium 3,3′-azo-5,5′-diazido-1,2,4-triazol (DHADAT) shows a very high nitrogen content (81.27%) and high enthalpy of formation (1405 kJ mol−1). Furthermore, DHADAT not only exhibits a detonation velocity (D = 9122 m s−1) comparable to HMX, but also has a much lower impact sensitivity (IS = 23 J) than HMX (D = 9144 m s−1, IS = 7.4 J). Additionally, a calculation based on dispersion-corrected density functional theory (DFT-D) has been performed to examine the electronic and mechanical properties of DHADAT. And the analysis of the density of states and the Hirshfeld surface indicates that the N–H⋯N hydrogen bonding interaction plays a vital role in stabilizing the whole system. And it is discovered through the analysis of the mechanical properties that this compound exhibits a better ductility, resistance to deformation and stiffness than HMX. The systematic research on DHADAT by combining experiment and theory ensures that DHADAT could be an extremely promising insensitive high-energy material. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
11440546
Volume :
47
Issue :
42
Database :
Academic Search Index
Journal :
New Journal of Chemistry
Publication Type :
Academic Journal
Accession number :
173310770
Full Text :
https://doi.org/10.1039/d3nj03514j