多硝基四面体烷结构和性能的理论研究

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.

Theoretical Studies on the Structures and Properties of Polynitrotetrahedranes

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.