【摘要】 在B3LYP/6-31+G(d)水平上对高氮化合物4,4,6,6-四叠氮基偶氮-1,3,5-三嗪进行了几何构型优化,并对此化合物进行红外振动、键级及自然键轨道分析.计算结果表明,该化合物无虚频,为势能面上的稳定结构,分子中存在一个大的共轭体系.根据前线分子轨道能级差确定了该化合物的稳定性,计算得到的热焓、热容、熵值为进一步研究具有复杂结构的高氮化合物提供信息,从而为设计多氮高能量密度化合物提供基础数据.更多还原

【Abstract】 High-nitrogen compound 4,4,6,6-tetra(azido)azo-1,3,5-triazine are optimized at the B3LYP/6-31+G(d)level.The infrared vibrations,bond orders and natural bond orbital analysis are obtained.The harmonic frequency analysis shows that has no imaginary frequencies,so it is a stable point on the potential energy surface.Based on frontier molecular orbital energy gap,the stability of the compound is determined.The calculated enthalpy,heat capacity and entropy provide information for further study of high-nitrogen compounds with complex structure.更多还原