使用Gaussian03软件,采用密度泛函理论(DFT)在B3LPY/6-31++G (d,p)计算精度下,计算并研究了9个具有不同官能团以及母环结构的氮杂双环硝胺类含能化合物的分子结构,分析了其结构与性能的关系,优化了几何构型,通过计算得到了分子体积、能量等;以此为基础计算了该系列材料的密度、爆轰性能以及感度等数据.通过比较分子结构,从密度、生成热、爆轰性能以及撞击感度等方面,研究了不同官能团以及环系结构对该类含能材料性能的影响;通过对比得到了对双环硝胺化合物有利的官能团及结构.结果表明,双环硝胺结构有利于稳定结构以及形成紧凑的空间排布,并提高化合物的撞击感度及密度;同时,羰基的引入以及接近零氧平衡是提高该类含能材料爆炸性能的技术途径.%The molecular structures of energetic materials of nine aza-bicyclic nitramine with different functional groups and parent ring structure were calculated and studied under B3LYP 6-31++G (d, p) calculation accuracy using density fuctional theory (DFT) with Gassian03 software.The relationship between the structure and properties was analyzed.Their geometry configurations were optimized.The molecular volume and energy etc.were obtained via.calculation.Based on this, the density, detonation properties and sensitivities of the materials were calculated.Through comparison of the molecular structure, the effects of different functional groups and structure of rings on the properties of this kind of energetic materials were studied from the aspects of density, heat of formation, detonation properties and stability etc.The functional groups and structure of bicyclic nitramine compounds were obtained via.comparison.The results show that bicyclic nitramine structure is conducive for stable structure, formation of a compact space layout and improvement of impact sensitivity and density.At the same time, the introduction of carbonyl group and approaching zero oxygen balance are good technology process to improve the performance of such kind of energetic materials.
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