| 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 |
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| 引用本文： | 林秋汉,李玉川,祁才,刘威,孙成辉,庞思平.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[J].火炸药学报,2010,33(3):21-24. |
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| 作者姓名： | 林秋汉 李玉川 祁才 刘威 孙成辉 庞思平 |
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| 作者单位： | 北京理工大学材料学院,北京,100081 |
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| 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。
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| 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 |
Density Functional Theory of 6,6′-Diamino-oxidation of Azo-1,2,4,5-tetrazine-1,1′, 5,5′-4-oxide Compound |
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| LIN Qiu-han,LI Yu-chuan,QI Cai,LIU Wei,SUN Cheng-hui,PANG Si-ping.Density Functional Theory of 6,6′-Diamino-oxidation of Azo-1,2,4,5-tetrazine-1,1′, 5,5′-4-oxide Compound[J].Chinese Journal of Explosives & Propellants,2010,33(3):21-24. |
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| Authors: | LIN Qiu-han LI Yu-chuan QI Cai LIU Wei SUN Cheng-hui PANG Si-ping |
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| Affiliation: | LIN Qiu-han,LI Yu-chuan,QI Cai,LIU Wei,SUN Cheng-hui,PANG Si-ping(School of Material Science,Beijing Institute of Technology,Beijing 100081,China) |
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| Abstract: | 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 713kJ/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/cm3,detonation velocity of 9.33km/s and detonati... |
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| Keywords: | physical chemistry DAATO5 theoretical calculation heat of formation detonation performance density functional theory |
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