高等学校化学学报2013，Vol.34Issue(7)：1685-1690,6.DOI:10.7503/cjcu20130011
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
摘要
Abstract
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 B3 LYP/6-31 G (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 2.16g/cm3 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Key words
3,7-Bis (nitroimino)-2,4,6,8-tetranitro-2,4,6,8-tetraazabicyclo [3.3.0] octane / Density functional theory/ Isodesmic reaction/ Detonation property分类
化学化工引用本文复制引用
金兴辉,胡炳成,贾欢庆,吕春绪..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[J].高等学校化学学报,2013,34(7):1685-1690,6.基金项目
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)和国防预研重大专项基金(批准号:J-KY-2012-1317)资助. （批准号:11076017）
