期刊
NEW JOURNAL OF CHEMISTRY
卷 41, 期 10, 页码 4165-4172出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6nj03976f
关键词
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资金
- NSAF Foundation of National Natural Science Foundation of China
- China Academy of Engineering Physics [U1530262]
- National Natural Science Foundation of China (NSFC) [11402237, 11302200]
- Science and Technology Foundation of CAEP [2015B0302055]
A novel multi-nitrogen energetic cocrystal, 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20), with 1-methyl-3,4,5-trinitropyrazole (MTNP) as a donor, in a 1 : 1 molar ratio was prepared and characterized 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 study. CL-20: MTNP has a high crystal density of 1.932 g cm(-3) at 293(2) K and superior detonation performance (nu(D) = 9347 m s(-1), P = 40.5 GPa) due to its high heat of formation, nitrogen content, and oxygen balance. Moreover, measured impact and friction sensitivities (IS = 6 J, FS = 180 N) show that it is more insensitive than CL-20, close to those of RDX and HMX. To analyze the intermolecular interaction of CL-20:MTNP, a series of theoretical analyses was employed including Hirshfeld surface analysis, non-covalent interaction plots, interaction energy calculations, and electrostatic surface potential distributions. The physicochemical performance implies that CL-20:MTNP can serve as a promising energetic material, and the methyl-substituted low-point explosives, acting as donor-acceptor, can be a new strategy for constructing a series of novel multi-nitrogen energetic cocrystals towards future high-performance energetic materials.
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