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含能材料  2006 

六元氮杂环取代四嗪化合物的密度泛函理论研究

Keywords: 应用化学,六元氮杂环,密度泛函理论,NBO,高氮化合物

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Abstract:

运用密度泛函理论,在B3LYP/6-311G(d,p)水平上,对22种六元氮杂环化合物进行理论计算。几何全优化结果表明,所有化合物均无虚频,位于势能面上的局部极小点,可稳定结构。不同的六元氮杂环对四嗪环的几何构型和电子结构有一定的影响。基于自然键轨道理论,分析了稳定结构的电荷分布、成键情况以及它们的π键轨道之间、π键轨道与孤对电子之间的相互作用。用理论方法估算了稳定化合物的生成热和密度,结果表明不论单双取代,生成热和密度都是随着N原子数的增加而增加。

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