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含能材料  2012 

呋咱并[3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO)分子结构及性质的理论研究

DOI: 10.3969/j.issn.1006-9941.2012.06.007

Keywords: 计算化学,呋咱并[3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO),密度泛函方法,分子结构,生成焓,爆炸性能

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Abstract:

采用密度泛函方法在B3LYP/6-31+G(d,p)水平上对呋咱并[3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO)的结构进行了优化,并分析了其红外振动吸收,计算得到FTDO密度为1.860g·cm-3,氧平衡为-10.25%,生成焓为661.0kJ·mol-1。以FTDO为单质炸药计算得到其爆容为718L·kg-1,爆速达9493m·s-1,爆压达40.76GPa。与现有的高能量密度材料HMX比较,密度和爆容小于HMX,其余性能均优于HMX。

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