物理化学学报 >> 2010, Vol. 26 >> Issue (12): 3337-3344.doi: 10.3866/PKU.WHXB20101211

量子化学及计算化学 上一篇    下一篇

高能量密度材料3,3′-偶氮-1,2,4,5-四嗪衍生物的分子设计

张婧婧1, 高洪伟2, 卫涛2, 王朝杰2   

  1. 1. 温州医学院仁济学院, 浙江温州325035;
    2. 温州医学院药学院, 浙江温州325035
  • 收稿日期:2010-07-19 修回日期:2010-09-19 发布日期:2010-12-01
  • 通讯作者: 卫涛 E-mail:weitao@wzmc.edu.cn
  • 基金资助:

    浙江省自然科学基金(Y5080043)资助项目

Molecular Design of 3,3′-Azobis-1,2,4,5-tetrazine-Based High-Energy Density Materials

ZHANG Jing-Jing1, GAO Hong-Wei2, WEI Tao2, WANG Chao-Jie2   

  1. 1. Renji College, Wenzhou Medical College, Wenzhou 325035, Zhejiang Province, P. R. China;
    2. Department of Pharmacy, Wenzhou Medical College, Wenzhou 325035, Zhejiang Province, P. R. China
  • Received:2010-07-19 Revised:2010-09-19 Published:2010-12-01
  • Contact: WEI Tao E-mail:weitao@wzmc.edu.cn
  • Supported by:

    The project was supported by the Natural Science Foundation of Zhejiang Province, China (Y5080043).

摘要:

运用密度泛函理论(DFT)方法, 计算系列3,3′-偶氮-1,2,4,5-四嗪衍生物的生成热. 结果显示: —N3取代 基在增加3,3′-偶氮-1,2,4,5-四嗪衍生物的生成热方面起了非常重要的作用. 通过分析标题化合物的最弱键离 解能发现: —NH2或—N3取代基非常有利于增加衍生物的热稳定性. 计算的爆速(D)和爆压(p)数值表明: —NO2 或—NF2取代基有利于提高3,3′-偶氮-1,2,4,5-四嗪衍生物的爆轰性能. 综合爆轰性能和热稳定性的计算结果, 3 种3,3′-偶氮-1,2,4,5-四嗪衍生物可以作为潜在的品优高能量密度材料(HEDM)候选物.

关键词: 密度泛函理论, 3,3′-偶氮-1,2,4,5-四嗪, 生成热, 键离解能, 爆轰性能

Abstract:

We systematically studied the heats of formation (HOFs) for a series of 3,3′-azobis-1,2,4, 5-tetrazine derivatives by density functional theory (DFT). The results show that the —N3 group plays a very important role in increasing the HOFs for these derivatives. An analysis of the bond dissociation energies for the weakest bonds indicates that the attachment of —NH2 or —N3 group to 3,3′-azobis-1,2,4, 5-tetrazine is favorable in enhancing its thermal stability. The calculated detonation velocities (D) and pressures (p) indicates that —NO2 or —NF2 largely enhances the detonation performance of the derivatives. Considering the detonation performance and the thermal stability, the three derivatives may be regarded to be promising candidates for high-energy density materials (HEDMs).

Key words: Density functional theory, 3,3′-Azobis-1,2,4,5-tetrazine, Heat of formation, Bond dissociation energy, Detonation property

MSC2000: 

  • O641