摘要
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。
22 Tetrazine substituted by six-mcmbered C-N heterocyclic derivatives have been investigated by density functional theory. Their optimized geometry structures, electronic structures, conjugation, molecular energies, heats of formation （HOF） and density （p） were calculated at the B3LYP/6-311G（d,p） level. The results show that most of the species keep a planar structure and exit considerable conjugation over the whole molecule, which enhances the stability of these derivatives. There is a good linear relationship between the molecular energies, density and N atoms in these species. The studies show most of the species have high HOFs and relative stabilities. The HOFs of these compounds are between 631.1 kJ·mol^-1 and 1465.6 kJ·mol.
出处
《含能材料》
EI
CAS
CSCD
2006年第6期429-435,共7页
Chinese Journal of Energetic Materials
基金
国家自然科学基金-中物院NSAF联合基金(10576030)
