3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷的结构和性能(英文)  

Structure and Properties of 3,7-Bis(nitroimino)-2,4,6,8- tetraazabicyclo[3.3.0]octane

作　　者：金兴辉[1] 胡炳成[1] 高思静[1] 王长英[1] 刘祖亮[1] 吕春绪[1] 

机构地区：[1]南京理工大学化工学院,江苏南京210094

出　　处：《含能材料》2015年第8期751-754,共4页Chinese Journal of Energetic Materials

基　　金：National Defense Advanced Research Projects (JKY-2012-1317)

摘　　要：用TG-DTG-DSC方法研究富氮含能化合物3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷的热性能,用量子化学方法研究其电子结构及爆轰性能。结果表明,3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷热分解是一个二阶段过程,在320℃左右有一个剧烈的放热峰。其热分解活化能和指前因子分别为225.80 k J·mol-1和1017.71s-1。考虑到其热爆炸临界温度为600.25 K,活化熵为80.18 J·mol-1·k-1,活化焓为220.92 k J·mol-1,吉布斯自由能为173.87 k J·mol-1。利用K-J公式得到其爆速为8.70km·s-1,爆压为34.34 GPa,表明3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷可用作潜在的高能、稳定的含能材料的候选物。T he therm al properties,electronic structure and detonation perform ances of 3,7-bis（ nitroim ino）-2,4,6,8-tetraazabicyclo[3. 3. 0]octane w ere investigated by the T G-D T G-D SC m ethod and density functional theory,respectively. Results show that the therm al decom position of title com poud is a tw o-stage process and has an evident exotherm ic peak at around 320 ℃,and the activation energy and pre-exponential factor of therm al decom position are225. 80 k J·mol^-1and 1017. 71s^-1,respectively. T he critical temperature of thermal explosion is 600. 25 K,and entropy of activation 80. 81 J·mol^-1·k^-1,enthalpy of activation 220. 92 k J·mol^-1,free energy of activation 173. 87 k J·mol^-1,detonation pressure 34. 34 GPa,detonation velocity 8. 70 km·s^-1,indicating that it can be used as a potential candidate of high-energy and stable energetic material.

关 键 词：3 7-二硝亚氨基-2 4 6 8-四氮杂双环[3.3.0]辛烷 热性能 电子结构 爆轰性能 

分 类 号：TQ560.1[化学工程—炸药化工] O626[理学—有机化学]