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Energetic C-trinitromethyl-substituted pyrazoles: synthesis and characterization

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Abstract

A new family of C-trinitromethyl-substituted pyrazoles was designed and obtained in good yields by the reaction of N2O4 with the pyrazolecarbaldehyde oxime followed by further N-nitration and C-nitration. All of the new compounds were fully characterized by IR and NMR spectroscopy, elemental analysis and differential scanning calorimetry (DSC). Compounds 2 and 3 were further confirmed by X-ray crystallography. These pyrazole derivatives have good densities, positive enthalpies of formation and acceptable sensitivity values. Theoretical calculations carried out using Gaussian 03 and EXPLO5 program demonstrate good to excellent detonation velocities and pressures in the range of ADN and HMX. Compound 3 exhibiting a positive oxygen balance, high specific impulse and moderate thermal stability is a promising high energy density oxidizer.

Graphical abstract: Energetic C-trinitromethyl-substituted pyrazoles: synthesis and characterization

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Publication details

The article was received on 29 Nov 2018, accepted on 27 Dec 2018 and first published on 28 Dec 2018


Article type: Paper
DOI: 10.1039/C8DT04712J
Citation: Dalton Trans., 2019, Advance Article
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    Energetic C-trinitromethyl-substituted pyrazoles: synthesis and characterization

    Y. Zhang, Y. Li, J. Hu, Z. Ge, C. Sun and S. Pang, Dalton Trans., 2019, Advance Article , DOI: 10.1039/C8DT04712J

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