Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (19): 2117-2123. Previous Articles     Next Articles

Original Articles

硝基咪唑化合物结构与性质的理论研究

殷 明a,b 舒远杰*,a 熊 鹰a 罗世凯a 王 苹b
龙新平c 朱祖良c

  

  1. (a中国工程物理研究院化工材料研究所 绵阳 621900)
    (b中国工程物理研究院研究生部 绵阳 621900)
    (c中国工程物理研究院 绵阳 621900)

  • 收稿日期:2008-01-25 修回日期:2008-04-29 出版日期:2008-10-14 发布日期:2008-10-14
  • 通讯作者: 舒远杰

Theoretical Studies on Structures and Properties of Nitroimidazole Compounds

YIN, Ming a,b SHU, Yuan-Jie *,a XIONG, Ying a LUO, Shi-Kai a WANG, Ping b
LONG, Xin-Ping c ZHU, Zu-Liang c
  

  1. (a Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900)
    (b Graduate Department, China Academy of Engineering Physics, Mianyang 621900)
    (c China Academy of Engineering Physics, Mianyang 621900)
  • Received:2008-01-25 Revised:2008-04-29 Online:2008-10-14 Published:2008-10-14
  • Contact: SHU, Yuan-Jie

Ten nitroimidazole compounds have been investigated by density functional theory. Their optimized geometry structures, electronic structures, heats of formation and densities were calculated at the B3LYP/6-311G(d,p) level. Optimized geometries of these compounds show that they have not imaginary frequeneies, and they are stable on the potential energy surface. The results show that the ring of imidazole has some aromaticity. Reactivity of the nitroimidazole compounds was analyzed by electrostatic potential distribution. VLW equation was used to calculate detonation velocity and Chapman-Jouguet pressure of the ten compounds. Detonation velocities of these compounds are between 8.7 and 9.5 km/s. Detonation performance shows that these compounds are very good candidates for energetic materials.

Key words: energetic materials, theoretical study, structure and property, nitroimidazole, detonation performance