高等学校化学学报

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (7): 1685.doi: 10.7503/cjcu20130011

• 物理化学 • 上一篇    下一篇

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

金兴辉, 胡炳成, 贾欢庆, 吕春绪   

  1. 南京理工大学化工学院, 南京 210094
  • 收稿日期:2013-01-05 出版日期:2013-07-10 发布日期:2013-06-21
  • 通讯作者: 胡炳成, 男, 博士, 教授, 主要从事含能材料设计与合成研究. E-mail: hubc@mail.njust.edu.cn E-mail:hubc@mail.njust.edu.cn
  • 基金资助:

    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.

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

JIN Xing-Hui, HU Bing-Cheng, JIA Huan-Qing, LV Chun-Xu   

  1. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
  • Received:2013-01-05 Online:2013-07-10 Published:2013-06-21

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被引次数

21

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.

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

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 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/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.

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

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