6,6′-二氨基氧化偶氮-1,2,4,5-四嗪-1,1′,5,5′-四氧化物(DAATO5)的密度泛函理论  

Density Functional Theory of 6,6′-Diamino-oxidation of Azo-1,2,4,5-tetrazine-1,1′,5,5′-4-oxide Compound

作　　者：林秋汉[1] 李玉川[1] 祁才[1] 刘威[1] 孙成辉[1] 庞思平[1] 

机构地区：[1]北京理工大学材料学院,北京100081

出　　处：《火炸药学报》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)

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.

关 键 词：物理化学 6 6′-二氨基氧化偶氮-1 2 4 5-四嗪-1 1 ′5 5′-四氧化物 量化计算 生成热 爆轰性能 密度泛函理论 

分 类 号：TQ[化学工程]