2,6-二苦氨基-3,5-二硝基吡嗪的合成与表征

以2,4,6-三硝基氯苯与2,6-二氨基吡嗪为原料,经过缩合、硝化两步反应,合成了一种新化合物2,6-二苦氨基-3,5-二硝基吡嗪(BPNP),总收率为47%。采用红外光谱(FTIR)、核磁共振(NMR)、质谱(MS)对产物进行了表征。确定了以异丙醇为溶剂,吡啶为催化剂时的产率最高;以V(H_2SO_4)∶V(HNO_3)=4∶1,反应温度50℃,反应时间3h,硝化效果最佳。热重分析(TG)和差示扫描量热结果表明,该化合物的热分解温度为374.3℃,热稳定性与2,6-二苦氨基-3,5-二硝基吡啶(PYX)相当。用MonteCarlo方法估算其理论密度为1.82g·cm~(-3),用Kamlet-Jacobs公式估算其爆速为8.13km·s~(-1),爆压为28.25GPa;采用Miroslav的静电势预估撞击感度的方法,对目标结构进行了稳定性预算,其撞击感度H_(50)的计算值为83cm。理论计算结果说明该材料密度和爆压均高于PYX,具有一定的应用研究价值。

Synthesis and Properties of 2,6-Bis(picrylamino)-3,5-dinitropyrazine

2,6-Bis(picrylamino)-3,5-dinitropyrazine(BPNP),a new energetic compound,was synthesized with a total yield of 47％ from 2,4,6-trinitrochlorobenzene and 2,6-diaminopyrazine via condensation and nitration.The structure of BPNP was characterized by infrared(IR) spectroscopy,nuclear magnetic resonance(NMR) and mass spectrometer(MS).The yield of condensation was the highest,while the optimal solvent was isopropanol and the optimal catalyst was pyridine.The effect of the nitrition was the best,while the volume ratio between H2 SO4 and HNO3,reaction temperature and reaction time were V(H2SO4) ∶V(HNO3) =4 ∶ 1,50 ℃ and 3 h,respectively.The decomposition temperature of BPNP is 374.3 ℃,which was investigated by thermogravimetry(TG) and differential scanning calorimetry(DSC).The theoretical density of BPNP after optimizing predicted by Monte-Carlo method is 1.82 g · cm-3.The detonation velocity and detonation pressure predicted by Kamlet-Jacobs formula are 8.13 km · s-1 and 28.25 GPa.Hs0 of impact sensitivity predicted by electrostatic potential is 83 cm.All the results show that BPNP has higher detonation pressure than PYX,and has potential value in application and research.