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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (20): 2219-2226. 上一篇    下一篇

研究论文

多硝基四面体烷结构和性能的理论研究

许晓娟*,a 肖鹤鸣b

  

  1. (a盐城师范学院化学化工学院 盐城 224002)
    (b南京理工大学化工学院 南京 210094)

  • 投稿日期:2008-01-13 修回日期:2008-04-07 发布日期:2008-10-28
  • 通讯作者: 许晓娟

Theoretical Studies on the Structures and Properties of Polynitrotetrahedranes

XU, Xiao-Juan *,a XIAO, He-Ming b   

  1. (a Department of Chemistry, Yancheng Teachers University, Yancheng 224002)
    (b Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)
  • Received:2008-01-13 Revised:2008-04-07 Published:2008-10-28
  • Contact: XU, Xiao-Juan

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1302

被引次数

11

在B3LYP/6-31G**水平下, 对四种四面体烷硝基衍生物进行理论研究. 基于全优化构型, 计算其红外光谱(IR)、热力学性质; 通过设计合理等键反应计算其气相生成热(HOF); 运用Kamlet-Jacobs方程估算其爆速(D)和爆压(p); 通过计算和比较各化合物的两种可能引发键(C—C和C—N)离解能(EC—C和EC—N), 确认该系列化合物的热解引发键和热稳定性. 讨论了各性能参数与其结构参数的关系. 兼顾高能量密度化合物(HEDC)的能量性质和稳定性要求, 最终认为该系列化合物不可作为潜在HEDC.

关键词: 多硝基四面体烷, 密度泛函理论, 等键反应, 爆轰性能, 热解机理

Density functional theory has been employed to study the structures and properties of polynitrotetrahedranes at the B3LYP/6-31G** level. Based on the fully optimized structures, their infrared spectra and thermodynamic properties were calculated. By designing isodesmic reactions, their gas heats of formation were evaluated. Their detonation properties (detonation velocity D and detonation pressure p) were obtained from the Kamlet-Jacobs equations. Their trigger bond and thermal stability were confirmed by comparing the bond dissociation energies of C—C (EC—C) and C—N (EC—N). The relationship between the structures and properties of these compounds was discussed. Considering the criterion as a high energy density compound (HEDC), no polynitrotetrahedrane was finally recommended as a potential HEDC.

Key words: polynitrotetrahedrane, density functional theory, isodesmic reaction, detonation property, pyrolysis mechanism