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

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.