用密度泛函理论研究多硝基吡嗪氮氧化物的结构和爆轰性能

Study on Structures and Detonation Performance for Polynitropyrazine-N-oxides by Density Functional Theory

在DFT-B3LYP(B3P86)/6-31+G**水平上优化了多硝基吡嗪氮氧化物的几何构型。用线性方程式H50=-23.16597+(73.60873×BDE/E)×104,计算了14种炸药的撞击感度,通过设计等键反应,计算了气相生成焓。用Monte-Carlo方法理论估算了标题化合物的密度,用Kamlet-Jacobs经验公式预测了爆速、爆压。结果表明,多硝基吡嗪环具有芳香性,所设计的系列硝基吡嗪类化合物的爆速在7.38～9.77km/s之间,是具有潜力的含能材料的候选物。

The geometries of polynitropyrazine-N-oxides compounds were optimized at the B3LYP/6-31＋G＊＊ and B3P86/6-31＋G＊＊ level by density functional theory.The impact sensitivities for 14 explosives were predicted according to a linear equation H50=-23.16597＋（73.60873×BDE/E）×104.The gas phase standard enthalpies of formations have been calculated accurately by designing isodensmic reactions.Theoretical densities of the compounds were estimated by using the Monte-Carlo method.The detonation velocity and pressure of the derivatives were estimated by the Kamlet-Jacbos equation.The results show that the ring of polynitropyrazine-N-oxides has some aromaticity and the detonation velocities of the compounds are between 7.38 and 9.77 km/s.These compounds are very good candidates for energetic materials.