Zhang Yiying, Li Yanan, Yu Tao, Liu Yingzhe, Chen Sanping, Ge Zhongxue, Sun Chenghui, Pang Siping
Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, China.
College of Chemistry & Materials Science, Northwest University, Xi'an, Shaanxi 710075, China.
ACS Omega. 2019 Nov 7;4(21):19011-19017. doi: 10.1021/acsomega.9b01910. eCollection 2019 Nov 19.
A new energetic salt, hydrazinium 5-nitro-3-dinitromethyl-2-pyrazole, was synthesized using 1-nitro-3-trinitromethylpyrazole and hydrazine as raw materials and fully characterized by IR and NMR spectroscopy, elemental analysis, and X-ray crystallography. The isomerization of -nitropyrazole in the reaction condition was first reported and the possible mechanism was explained by the density functional theory method. The salt has good density, high positive enthalpy of formation superior to those of the RDX and HMX, and good detonation properties comparable to those of RDX. By denitration and isomerization reactions, the salt gains a better thermal stability and lower sensitivity toward impact and friction compared with its parent compound. Based on an overall energetic evaluation, the salt has a promising future as an alternative explosive. The research also contributes to the synthesis and application of polynitro-substituted -heterocyclic compounds as energetic materials.
以1-硝基-3-三硝基甲基吡唑和肼为原料合成了一种新型含能盐5-硝基-3-二硝基甲基-2-吡唑肼，并通过红外光谱、核磁共振光谱、元素分析和X射线晶体学对其进行了全面表征。首次报道了反应条件下β-硝基吡唑的异构化反应，并采用密度泛函理论方法解释了可能的反应机理。该盐具有良好的密度，正生成焓高于黑索今（RDX）和奥克托今（HMX），爆轰性能与RDX相当。通过脱硝化和异构化反应，该盐与其母体化合物相比具有更好的热稳定性以及更低的撞击和摩擦感度。基于综合含能评估，该盐作为替代炸药具有广阔的应用前景。该研究也为多硝基取代β-杂环化合物作为含能材料的合成与应用做出了贡献。
