A novel high energetic density compound N,N′-Bis(4-nitrofuzan-3-yl-)-4,4′-diamino-2、2′,3、3′,5、5′,6、6′-octanitroazobenzene(BNFDAONAB)was designed. The stable geometry was completely optimized at B3LYP/6-31G+G**theoretical level of density functional theory (DFT), and its IR spectrum was obtained. The heat formation of 865.79kJ/mol and theoretical density of 2.08g/cm3 were obtained via isodesmic reaction and Monte-Carlo method, respectively. The detonation velocity, detonation pressure and explosion heat were predicted by the formula of Kamlet-Jacobs, based on the theoretical density. The impact sensitivity was predicted by the formula of Keshavarz. In addition, the reaction route was design by a retro synthesis analysis method. The results showed that BNFDAONAB could meet the requirements of high energetic materials with detonation velocity of 9.13km/s, detonation pressure of 39.03GPa and explosion heat of 4 487.44J/g, predicted value of H 50 was 1.06cm in addition. The study showed that the compound was a potential green primary explosive.%设计了一种新型高能量密度化合物（HEDC）—N,N、-二（4-硝基呋咱基-3-基-）-4,4´-二氨基-2、2´，3、3´，5、5´，6、6´-八硝基偶氮苯（BNFDAONAB），采用密度泛函理论（DFT）方法，在B3LYP/6-31+G**基组水平下对其结构进行优化并计算获得了其红外（IR）光谱；采用Monte-Carlo方法预测了BNFDAONAB的理论密度为2.08g/cm3；设计等键反应计算了生成焓为865.79kJ/mol；运用Klmet-Jacobs公式预测了BNFDAONAB的爆速、爆压和爆热值分别为9.13km/s、39.03GPa和4487.44J/g；运用Keshavarz公式预测撞击感度H50为1.06cm；并利用逆合成分析法设计了其合成路线。结果表明，该化合物主要性能的预测值基本达到了HEDC的要求，是一种潜在的绿色起爆药。
展开▼
