The nitro-substituted derivatives of guanine are designed and calculated to explore novel high energy density materials. To explore the thermal stability of title molecules, the heat of formation (HOF), bond dissociation energy (BDE), and bond order of the trigger bond are calculated. To predict the possibility used as high energy density compounds, the detonation pressure (P), detonation velocity (D), explosive heat (Q), and crystal density (rho) are calculated by using the classical Kamlet-Jacobs (K-J) equation. Based on our calculations, E (D = 8.93 km/s, P = 37.21 GPa) is confirmed as the potential high energy density compound.

中文翻译：

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鸟嘌呤硝基取代衍生物爆轰性能和热稳定性的理论探索

设计和计算鸟嘌呤的硝基取代衍生物以探索新型高能量密度材料。为了探索标题分子的热稳定性，计算了触发键的形成热 (HOF)、键解离能 (BDE) 和键序。为了预测用作高能量密度化合物的可能性，使用经典的 Kamlet-Jacobs (KJ) 方程计算爆轰压力 (P)、爆速 (D)、爆炸热 (Q) 和晶体密度 (rho)。根据我们的计算，E (D = 8.93 km/s, P = 37.21 GPa) 被确认为潜在的高能量密度化合物。