Issue 42, 2023

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

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.

Graphical abstract: Exploring high-energy and low-sensitivity energetic compounds based on experiments and DFT studies

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
27 Jul 2023
Accepted
24 Sep 2023
First published
02 Oct 2023

New J. Chem., 2023,47, 19523-19528

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

Q. Li, S. Li and J. Xiao, New J. Chem., 2023, 47, 19523 DOI: 10.1039/D3NJ03514J

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