He Chunlin, Zhao Gang, Hooper Joseph P, Shreeve Jean'ne M
Department of Chemistry, University of Idaho , Moscow, Idaho 83844-2343, United States.
Department of Physics, Naval Postgraduate School , Monterey, California 93943, United States.
Inorg Chem. 2017 Nov 6;56(21):13547-13552. doi: 10.1021/acs.inorgchem.7b02277.
Energetic bridged triiodopyrazoles and triiodoimidazoles were designed and synthsized by reacting potassium triiodopyrazolate or triiodoimidazolate with corresponding dichloro compounds. All compounds were fully characterized by H and C NMR spectroscopy, IR spectroscopy, and elemental analyses. The structure of compound 1 was further confirmed by single-crystal X-ray diffraction. All of the compounds exhibit good thermal stability with decomposition temperatures between 199 and 270 °C and high densities ranging from 2.804 to 3.358 g/cm. The detonation performances and the detonation products were calculated by CHEETAH 7. Compound 3 (D = 4765 m s; P = 17.9 GPa) and compound 7 (D = 4841 m s; P = 18.5 GPa) show comparable detonation pressure to TNT, and high iodine content makes them promising as energy and biocides storage compounds.
通过使三碘代吡唑酸钾或三碘代咪唑酸钾与相应的二氯化合物反应，设计并合成了含能桥连三碘代吡唑和三碘代咪唑。所有化合物均通过氢谱、碳谱、红外光谱和元素分析进行了全面表征。化合物1的结构通过单晶X射线衍射进一步得到证实。所有化合物均表现出良好的热稳定性，分解温度在199至270℃之间，密度较高，范围为2.804至3.358 g/cm。通过CHEETAH 7计算了爆轰性能和爆轰产物。化合物3（D = 4765 m/s；P = 17.9 GPa）和化合物7（D = 4841 m/s；P = 18.5 GPa）显示出与TNT相当的爆轰压力，且高碘含量使其有望成为能量和杀生剂储存化合物。
