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.
出处
《含能材料》
EI
CAS
CSCD
北大核心
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)