5-氨基-2H-吡唑-3,4-双酮-3-肟-4-腙及其含能离子盐的合成与性能调控OA北大核心CSTPCD

5-amino-2H-pyrazol-3,4-dione-3-oxime-4-hydrazone(3)and its perchlorate(4),nitrate(5)and 5,5'-dinitramino-3,3'-azo-1,2,4-oxadiazolate salts(6)were prepared from 4-chloro-3,5-dinitro-1H-pyrazole via amination and substitution/reduc-tion reactions.The single crystals of 3 and 4 were obtained by solvent evaporation method and the crystals were characterized by single crystal X-ray diffraction.The structures of energetic compounds 3-6 were characterized by nuclear magnetic resonance spectroscopy and infrared spectroscopy.Moreover,the capacities of those compounds were confirmed by gas pycnometer,dif-ferential scanning calorimetry,impact and friction sensitivity testers.Their enthalpies of formation and detonation parameters were estimated using theoretical calculation methods.The results show that 3 has a planar molecular configuration.The ketone oxime and ketone hydrazone have unique double bond characteristics,reducing the conjugation of the pyrazole ring and mak-ing it easier to form salts.After salt formation,different anions have various effects on the performance of the neutral compound.Among those examined anions,the perchlorate anion not only improves the oxygen balance,but also increases the density,re-sulting in the detonation velocity and pressure of 4(8499 m·s-1 and 30.2 GPa)higher than 3(8072 m·s-1 and 22.5 GPa).In ad-dition,5,5'-dinitramino-3,3'-azo-1,2,4-oxadiazole significantly increases the decomposition temperature of 3,rising from 135℃to 285℃.These results indicate that a rational combination of anions and cations can effectively regulate the performanc-es of target energetic compound.