以2,4,5 -三硝基咪唑(2,4,5-TNI)为“母体”结构单元,用硝基、硝氨基和偶氮基等爆炸基团取代其1位氮上的氢原子获得系列新型多硝基咪唑类炸药分子.运用Brinkley-Wilson (B-W)法则、Rothsteine's和Kamlet方法等对该类炸药的爆炸参数进行了计算,并与HMX等炸药的爆炸参数进行了比较.结果表明,该类炸药密度大,爆速为7.9～9.2 km·s-1,爆压为29.0 ～42.0 GPa,接近RDX甚至HMX,是一类新型高能量密度材料化合物;该类炸药分子中含芳香咪唑环,预计其分子稳定性良好.%New polynitroimidazole explosive molecules were designed using 2, 4, 5-trinitroimidazole as "matrix" structural unit. The explosion parameters of designed explosives were calculated by Brinkley-Wilson( B-W) rule for predicting explosion decomposition products, Rothsteine' s method for estimating detonation velocity and Kamlet method for estimating C-J pressure. And the calculated detonation parameters were compared with those of RDX and HMX explosives. Results show that the designed explosives are a new class of high energy density material compounds with high density, detonation velocity and detonation pressure approaching to that of RDX even HMX. As imidazole ring in the molecules, having aromacity, the stability of these explosives molecules designed is favorable for potential application.
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