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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
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
