Abstract

Nitro-substituted derivatives of indole were designed by substituting the hydrogen atoms of indole one by one. To explore the thermal stability, the heats of formation were calculated by using the isodesmic reaction and positive values are confirmed for all of them, which indicated their energetic nature. To explore the kinetic stability, the bond dissociation energies are calculated accompanied by the bond orders, and enough kinetic stability is evaluated. To detect the potential application as high-energy-density compounds, the detonation velocity (D), the detonation pressure (P), the explosive heats (Q), and the molecular density (ρ) is calculated further according to the famous Kamlet-Jacobs equation. Based on our calculation, hex-substituted indole has excellent detonation characters (D = 8.80 km/s, P = 35.88 GPa) and can be regarded as high-energy-density compounds for further research.

摘要

吲哚的硝基取代衍生物是通过将吲哚的氢原子一一取代而设计的。为了探索热稳定性，通过使用等速反应计算生成热，并确认所有它们的正值，这表明它们的能量性质。为了探索动力学稳定性，结合键级计算键解离能，并评估足够的动力学稳定性。为了检测作为高能量密度化合物的潜在应用，爆轰速度 ( D )、爆轰压力 ( P )、爆炸热 ( Q ) 和分子密度 ( ρ )) 根据著名的 Kamlet-Jacobs 方程进一步计算。根据我们的计算，六取代吲哚具有优异的爆轰特性（D  = 8.80 km/s，P  = 35.88 GPa），可作为高能量密度化合物进行进一步研究。