C_6H_(6-n)(NO_2)_n(n=1-6)结构与性能的理论预测

Theoretical Predicitions on the Structures and Properties of C_6H_(6-n)(NO_2)_n(n=1-6)

三棱柱烷因其奇特的结构在含能材料方面有重要的应用价值。利用DFT-B3LYP/6-31G**水平上研究了多硝基三棱柱烷的分子几何、红外光谱、热力学性质;设计等键反应计算其生成热;利用K-J估算方程计算了爆轰性能。结果表明,1,2,3,4,5,6-六硝基三棱柱烷的密度ρ、爆速D和爆压p分别为2. 017 g·cm^(-3),9. 94 km·s^(-1)和46. 80 GPa,满足高能量密度化合物的要求。

Prismane has an important application value in energetic materials due to its special structure. B3 LYP/6-31 G** level of DFT has been applied to study the optimized molecular geometries,electronic structures and IR spectra of the polynitroprismanes. And,their heat of formation( Δf Hθ) is evaluated by using the isodesmic reaction. Their thermodynamic functions in the temperature range of 200 ~ 1400 K are calculated on the basis of statistical thermodynamic principles and their detonation performances are predicted by means of the Kamlet-Jacobs equations. The studies show that the density( ρ),the predicted detonation velocity( D) and detonation pressure( p) of 1,2,3,4,5,6-hexanitroprismane are 2. 017 g·cm-3,9. 94 km·s-1 and 46. 80 GPa,respectively.Detonation performances of 1,2,3,4,5,6-hexanitroprismane fully meet the basic requirement of HEDC.