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New pyrazole energetic materials and their energetic salts: combining the dinitromethyl group with nitropyrazole

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Abstract

In this work, a series of pyrazole-derived energetic compounds were successfully synthesized. These energetic compounds were fully characterized by NMR spectroscopy, IR spectroscopy, and elemental analysis. The structures of compounds 5, 6, 7 and 7a were determined by single crystal X-ray diffraction. The physicochemical and energetic properties of all synthesized energetic compounds, including density, thermal stability and energetic performance, were investigated. The structure–property relationship was illustrated using two-dimensional fingerprint plots based on Hirshfeld surfaces, NCI plots and ESP of 7 and 7a. Among these energetic compounds, the hydroxylammonium salt 7b exhibited satisfactory calculated detonation performance (8700 m s−1), which was comparable to the commonly used highly explosive RDX (8748 m s−1). The potassium salt 5 was tested for its detonation ability by detonating RDX. The result indicates that compound 5 could be used as a potential green primary explosive.

Graphical abstract: New pyrazole energetic materials and their energetic salts: combining the dinitromethyl group with nitropyrazole

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Article information


Submitted
01 Nov 2019
Accepted
07 Jan 2020
First published
07 Jan 2020

Dalton Trans., 2020, Advance Article
Article type
Paper

New pyrazole energetic materials and their energetic salts: combining the dinitromethyl group with nitropyrazole

C. Lei, H. Yang and G. Cheng, Dalton Trans., 2020, Advance Article , DOI: 10.1039/C9DT04235K

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