含四唑多环自组装含能化合物的合成、晶体结构及性能OA北大核心CSTPCD

Polycyclic energetic compounds with high nitrogen content have attracted much attention owing to their distinctive ad-vantages in constructing novel energetic molecules with low mechanical sensitivity,good thermal stability and high density.The construction of polycyclic skeletons involves the incorporation of tetrazole into fused heterocycle,serving as high-energy organic fuel and hydrogen bond donors.Three self-assembled non-hydrated energetic compounds,namely 7-ami-no-6-(2H-tetrazol-5-yl)-pyrazolo[1,5-a]pyrimidine(1),7-diamino-6-(2H-tetrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine per-chlorate(2),and 2,7-diamino-6-(2H-tetrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine perchlorate(3),were synthesized through noncovalent self-assembly of polycyclic skeleton with the oxidizing structural unit HClO4 rich in hydrogen bond accep-tors.The structural characterization employed nuclear magnetic resonance(NMR)spectroscopy and single crystal X-ray diffrac-tion,while thermal behaviors and mechanical sensitivities were determined by differential scanning calorimetry-thermogravimetry and BAM methods.Detonation performances were predicted utilizing the Gaussian 09 program and EXPLO5 V6.05.02.The results show that three compounds exhibit high crystal densities(ρ:1.75-1.86 g·cm-3),good ther-mal stabilities(decomposition temperature(onset):184-260℃),and good detonation performances(detonation velocity:7343-7570 m·s-1;detonation pressure:21.1-22.8 GPa),surpassing those of traditional explosives trinitrotoluene(TNT).Both compound 1(impact sensitivity(IS)>40 J,friction sensitivity(FS)=216 N)and compound 3(IS=25 J,FS=240 N)exhibit low mechanical sensitivity.