3,7-二硝亚胺基-2,4,6,8-四硝基-2,4,6,8-四氮杂双环[3.3.0]辛烷结构与性能的量子化学研究  

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

作　　者：金兴辉[1] 胡炳成[1] 贾欢庆[1] 吕春绪[1] 

机构地区：[1]南京理工大学化工学院,南京210094

出　　处：《高等学校化学学报》2013年第7期1685-1690,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金-中国工程物理研究院联合基金(批准号:11076017);国防预研重大专项基金(批准号:J-KY-2012-1317)资助

摘　　要：设计了一种新型高能量密度化合物——3,7-二硝亚胺基-2,4,6,8-四硝基-2,4,6,8-四氮杂双环[3.3.0]辛烷,应用密度泛函理论(DFT)的B3LYP方法在6-31G(d,p)基组水平上对该化合物进行了结构全优化,并计算得到其红外(IR)光谱;通过键级分析获得热解引发键的位置为N7—N22,同时求得校正后的键离解能为91.47 kJ/mol.采用Monte-Carlo方法预测该化合物的理论密度为2.16 g/cm3;基于理论密度并结合等键反应及Kamlet-Jacobs公式预测了生成焓、爆速、爆压和爆热值分别为1219.94 kJ/mol,10.43 km/s,53.44 GPa和7407.84 J/g.以上性能参数显示,该目标化合物达到了高能量密度化合物的基本要求,是一种潜在的含能材料.同时给出了该化合物的逆合成路线.A novel high energetic density compound of 3,7-bis（nitroimino）-2,4,6,8-tetranitro-2,4,6,8-tetraazabicyclo[3.3.0]octane（HNGG） was designed. The stable geometry of the compound was completely optimized at the B3LYP/6-31G（d,p） theoretical level of density functional theory（DFT） and the IR spectrum was obtained. The bond dissociation energy（BDE） of the thermolysis initiation bond N7—N22 was calculated and BDE value was 91.47 kJ/mol. The heat of formation of 1219.94 kJ/mol and theoretical density of 2.16 g/cm^3 were obtained via isodesmic reaction and Monte-Carlo method, respectively. Based on the theoretical density, the formula of Kamlet-Jacobs was used to predict the detonation properties. The results show that HNGG meets the requirements of high energetic materials with detonation velocity of 10.43 km/s, detonation pressure of 53.44 GPa and detonation heat of 7407.84 J/g. In addition, synthetic route of HNGG was also designed.

关 键 词：3 7-二硝亚胺基-2  4  6  8-四硝基-2  4  6  8-四氮杂双环[3 3 0]辛烷 密度泛函理论 等键反应 爆 轰性能 

分 类 号：O641[理学—物理化学]