Chemical Engineering College, Nanjing University of Science & Technology, Nanjing, Jiangsu, China.
J Mol Model. 2012 Jun;18(6):2443-51. doi: 10.1007/s00894-011-1267-1. Epub 2011 Oct 19.
The nitramine compounds containing benzene ring were optimized to obtain their molecular geometries and electronic structures at DFT-B3LYP/6-31+G(d) level. The theoretical molecular density (ρ), heat of formation (HOF), energy gap (ΔE(LUMO-HOMO)), charge on the nitro group (-Q(NO2)), detonation velocity (D) and detonation pressure (P), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. It is found that there are good linear relationships between density, heat of formation, detonation velocity, detonation pressure and the number of nitro group. The simulation results reveal that molecule G performs similarly to famous explosive HMX, and molecule H outperforms HMX. According to the quantitative standard of energetics as an HEDC (high energy density compound), molecule H essentially satisfies this requirement. These results provide basic information for molecular design of novel high energetic density compounds.
将含苯环的硝胺化合物进行优化，在 DFT-B3LYP/6-31+G(d) 水平下获得其分子几何形状和电子结构。使用 Kamlet-Jacobs 方程估算的理论分子密度（ρ）、生成焓（HOF）、能隙（ΔE（LUMO-HOMO））、硝基上的电荷（-Q（NO2））、爆速（D）和爆压（P）表明，这些化合物的爆炸性能非常出色。发现密度、生成焓、爆速、爆压与硝基数目之间存在良好的线性关系。模拟结果表明，分子 G 的性能与著名炸药 HMX 相似，而分子 H 的性能优于 HMX。根据高能密度化合物（HEDC）的能量学定量标准，分子 H 基本满足这一要求。这些结果为新型高能量密度化合物的分子设计提供了基础信息。
