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  

Structure and Properties of Furazano-1,2,3,4-tetrazine-1,3-dioxide

作　　者：何玲[1] 董琳琳[1] 张光全[2] 谭碧生[2] 黄明[2] 陶国宏[1] 

机构地区：[1]四川大学化学学院,四川成都610064 [2]中国工程物理研究院化工材料研究所,四川绵阳621900

出　　处：《含能材料》2012年第6期693-696,共4页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金(21103116)

摘　　要：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1.860 g.cm-3,氧平衡为-10.25%,生成焓为661.0 kJ.mol-1。以FTDO为单质炸药计算得到其爆容为718 L.kg-1,爆速达9493 m.s-1,爆压达40.76 GPa。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。Furazano [3,4-e]-1,2,3,4-tetrazine-1 , 3-dioxide （FTDO） was investigated by theoretical methods. Its optimized geometry structure, IR spectrum, and heat of formation were calculated using density functional theory with B3LYP/6-31 ＋G（d,p） level and G2 method. The density and oxygen balance of FTDO were also estimated theoretically. The density is 1. 860 g · cm -1 , oxygen balance is -10.25%. The heat of formation of FTDO is 661.0 kJ · mol -1. The explosion parameters of FTDO were calculated and compared with that of HMX. The specific volume of explosion, detonation velocity, and detonation pressure of FTDO are 718 L·kg -1, 9493 m ·s -1, and 40.76 GPa respectively. Except for the density and specific volume of explosion, all of other properties of FTDO are better than those of HMX.

关 键 词：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 

分 类 号：TQ560.1[化学工程—炸药化工]