中文摘要：

运用密度泛函理论,在DFT-B3LYP/6-31G^＊水平下,对6,6′-二氨基氧化偶氮-1,2,4,5-四嗪-1,1′,5,5′-四氧化物（DAATO5）进行理论计算,求得DAATO5优化后的几何构型和IR光谱,并通过设计合理的等键反应,求得DAATO5的理论生成热为713kJ/mol。按照Kamlet-Jacobs方程计算了DAATO5的爆轰性能。结果表明,DAATO5符合HEDM能量要求,密度为1.904g/cm^3,爆速为9.33km/s,爆压为40.0GPa。N-氧化反应能够有效改善DAAT的氧平衡,并能提高密度、爆速、爆压等各项性能。

英文摘要：

DAATO5 is studied on theoretical level. The optimized molecular structure and infrared vibrational spectra of DAATO5 were obtained using density functional theory（DFT） at B3LYP/6 31G^＊ level. The accurate heat of formation 713 kJ/mol of DAATO5 was obtained via isodesmic reaction. Based on the calculated density, the detonation performances were predicted by the Kamlet-Jacobs equation. The results show that DAATO5 meets the requirements of HEDM with density of 1. 904g/cm^3, detonation velocity of 9.33km/s and detonation pressure of 39. 9GPa,founding that the N-oxidation reaction not only can increase the oxygen balance of DAAT, also can greatly improve the chemical properties （such as density, detonation velocity and detonation pressure） of these compound.