2,6-Diazideimino-1,3,4,5,7,8-hexaazideoctahydro-diimidazo[4,5-b:4′,5′-e] pyrazine as a novel energetic material was designed and investigated based on density functional theory at B3LYP/6-31G (d, p) level. IR spectrum was simulated based on the optimized geometry; the most possible thermolysis initiation bond was obtained via bond order analysis and its bond dissociation energy was calculated;heat of formation was obtained based on isodesmic reaction; the detonation velocity and detonation pressure were calculated based on Kamlet-Jacobs equation.Additionally,the synthetic route of OAIP was also designed based on retro-synthetic analysis.%设计了一种新型高氮含能材料——2,6-二叠氮亚氨基-1,3,4,5,7,8-六叠氮基-八氢化二咪唑[4,5-b:4′,5′-e]吡嗪.运用密度泛函理论,在B3LYP/6-31G(d,p) 理论水平上对目标化合物进行了结构优化.基于优化结构,计算得到标题化合物的红外光谱;通过键级分析获得该化合物最可能引发热分解反应的化学键位置,并计算其键离解能;设计等键反应计算得到该化合物的标准摩尔生成焓;通过Kamlet-Jacobs 公式预测了该化合物的爆速和爆压;通过逆合成分析设计了OAIP的合成路线.
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