选取3，4，5-三硝基吡唑（TNP）为“母体”结构单元，用爆炸基团如硝基、硝氨基、偶氮和氧化偶氮基等对其1位氮原子上的氢原子进行消除修饰，构建一类新型多硝基吡唑类炸药分子。运用Brinkley-Wilson（ B-W）法则，Rothsteine′s和Kamlet等方法对该类炸药的爆炸参数进行了计算，并与RDX和HMX等炸药进行了比较。结果表明，该类炸药密度大，爆速为7．9～9．3 km· s-1，爆压为29．0～42．0 GPa，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吡唑环，预测其分子稳定性良好。%New polynitropyrazole explosive molecules were designed with 3, 4, 5-trinitropyrazole (TNP) as “matrix” structural unit using energetic groups including nitro, nitramino, azo and azoxy, as substitute of the acidic hydrogen atom TNP.And the explosion parameters of designed explosives were calculated by Brinkley-Wilson( B-W) rule for explosion decomposition products, Rothsteine′s method for detonation velocity and Kamlet method for C-J pressure.And the calculated results were compared with those of RDX and HMX.It indicates show that the designed explosives are a new class of high energy density compounds ( HEDMC) with high density, detonation velocity and detonation pressure which are close to RDX even HMX.The stability of designed explosive molecules are predicted favorable, due to pyrazole ring with aromaticity in the molecules, with aromaticity.
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