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A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane based energetic cocrystal with 1-methyl-3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions

Abstract

A novel multi-nitrogen energetic cocrystal 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) and 1-methyl-3,4,5-trinitropyrazole (MTNP) in a 1:1 molar ratio was prepared and confirmed by X-ray diffraction. Instead of traditional aromatic donors such as 2,4,6-trinitrotoluene (TNT) and 2,4,6-trinitrobenzene (TNB), multi-nitrogen azole compound was introduced in this work. CL-20:MTNP has a high crystal density of 1.932 g cm-3 at 293(2)K, and superior detonation performance (νD=9347 m s-1, P=40.5 GPa) due to its high heat of formation, nitrogen-content and oxygen-balance. Meanwhile, measured impact and friction sensitivities (IS=6J, FS=180N) show that it is more insensitive than those of CL-20, close to those of RDX and HMX. To analyze the intermolecular interaction of CL-20:MTNP, a series of theoretical measures were employed including Hirshfeld surfaces, non-covalent interaction plots, interaction energies calculations and electrostatic surface potential distributions. The physicochemical performance implies that CL-20:MTNP is expected to be a promising energetic material and the methyl substituted low-point explosives acting as donor-acceptor can be a new strategy for constructing series of novel multi-nitrogen energetic cocrystals towards the future high-performance-energetic-materials.

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Publication details

The article was received on 26 Dec 2016, accepted on 18 Apr 2017 and first published on 18 Apr 2017


Article type: Paper
DOI: 10.1039/C6NJ03976F
Citation: New J. Chem., 2017, Accepted Manuscript
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    A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane based energetic cocrystal with 1-methyl-3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions

    Q. Ma, T. Jiang, Y. Chi, Y. Chen, J. Wang, J. Huang and F. Nie, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C6NJ03976F

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