基于乌洛托品笼状结构阳离子的五唑盐合成OA北大核心CSTPCD

Based on two urotropine cage-like cationic structures,two new pentazolate salts,urotropine pentazolate salt(C6H13N9,1)and methylated urotropine pentazolate salt(C7H15N9,2),were synthesized.The synthesized pentazolate salts were structurally characterized by X-ray single crystal diffraction,infrared spectroscopy(IR),mass spectrometry(MS)and nu-clear magnetic resonance(NMR),and were analyzed by thermogravimetric analysis(TG)and differential scanning calorime-try(DSC)to evaluate their thermal decomposition behaviors.The formation enthalpy of compound 1 and 2 was calculated us-ing the atomization method,the detonation performance was predicted using EXPLO5,and the impact sensitivity and friction sensitivity were tested using the BAM method.The results show that compound 1 belongs to the monoclinic crystal system(P21/c),and the crystal cell parameters are a=13.6795(2)Å,b=11.6892(1)Å,c=12.5941(2)Å,V=1937.53(5)Å3,α=γ=90°,β=105.822(1)°,Z=8,Dc=1.448 g·cm-3;compound 2 belongs to the monoclinic crystal system(P21/m),and the crystal cell parameters are a=6.9025(5)Å,b=7.6042(5)Å,c=10.6808(9)Å,V=538.50(7)Å3,α=γ=90°,β=106.148(8)°,Z=2,Dc=1.389 g·cm-3.The thermal decomposition temperature of compound 1 is 90.0℃,and 82.8℃for compound 2.The detona-tion velocity and pressure of compound 1 and 2 are 8291 m·s-1 and 20.33 GPa,7862 m·s-1 and 17.41 GPa,respectively.While the measured impact sensitivity and friction sensitivity of compound 1 and 2 are 5 J and 288 N,3 J and 86 N,respectively.