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/cm3,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。
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.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2010年第3期21-24,共4页
Chinese Journal of Explosives & Propellants
基金
国家自然科学基金资助(20772011
20903011)
