1-偕二硝基-3-硝基-5-叠氮吡唑钾盐的合成、结构与性能  

Synthesis,Structure,and Performance of Potassium 1⁃(Dinitromethyl)⁃3⁃nitro⁃5⁃azidopyrazole

作　　者：康学猛 丁宁 徐旭东 孙琦 李生华[1] 庞思平[1] KANG Xue-meng;DING Ning;XU Xu-dong;SUN Qi;LI Sheng-hua;PANG Si-ping(School of Materials Science and Engineering,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]北京理工大学材料学院,北京100081

出　　处：《含能材料》2025年第2期103-109,共7页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金(22305020,22075024);北京理工大学青年科研基金(6120230044)。

摘　　要：以1-丙酮基-3,5-二硝基吡唑为起始原料,通过硝化反应合成1-三硝基甲基-3-硝基-5叠氮吡唑(化合物1),并进一步与KI反应,制备得到1-偕二硝基-3-硝基-5-叠氮吡唑钾盐(化合物2)。通过傅里叶红外光谱和核磁共振等方法对化合物1和2的结构进行了表征,并采用X射线单晶衍射技术精确确定其晶体结构。结果显示,化合物2中同时含有叠氮基团与偕二硝基基团,其综合性能表现突出,具有较高的热分解温度(151.41℃)和爆速(8369 m·s^(-1)),对外界机械刺激较为敏感,适合用作起爆药。通过Gaussian和Explo5软件对其爆轰性能进行计算分析,结果与实验测定数据一致。本文为新型绿色起爆药的设计提供了有益思路。1‑(Trinitromethyl)‑3‑nitro‑5‑azidopyrazole(compound 1)was synthesized from 1‑acetonyl‑3,5‑dinitropyrazole via nitration.The 1‑(dinitromethyl)‑3‑nitro‑5‑azidopyrazole potassium salt(compound 2)was further prepared through a salification reaction with KI.The structures of both two compounds were characterized by Fourier‑transform infrared spectroscopy(FT‑IR),nuclear magnetic resonance(NMR),and single crystal X‑ray diffraction.The results show that compound 2 contains both azido and dinitromethylene groups,exhibiting superior overall properties of high decomposition temperature(151.41℃)and detonation velocity(8369 m∙s-1).The relatively high sensitivity towards external mechanical stimuli make it suitable to be a primary explosive.The detonation performance of compound 2 was further analyzed using Gaussian and Explo5 software.This research provides valuable insights for the design of novel green explosives.

关 键 词：起爆药 叠氮基 偕二硝基 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]