For new high-energy density compounds, a series of new bicyclo[2.2.1]heptane derivatives were designed and studied by density functional theory (DFT) method. The heat of formation (HOF) was evaluated by the isodesmic reaction. The densities and the heats of sublimation were predicted by the electrostatic potential analysis at B3PW91/6-31G(d,p) and B3LYP/6-311++G(2df,2p) levels, respectively. The detonation performances were predicted by the Kamlet-Jacobs equations. The bond dissociation energies (BDE) and impact sensitivity that is evaluated by the free space per molecule were also studied to give a better understanding of the stability. Results show that HOFs increase with the increasing number of N atoms. When the number of NO₂ groups is larger than 4, HOFs generally increase with the increasing number of NO₂ groups. Even though solid-phase HOF is decreasing, detonation energy is always rising with Oxygen Balance (OB) closing to zero-OB, and positive value of OB will largely reduce detonation energy. Detonation velocity and detonation pressure of the designed compounds are in the range of 5.62–9.46 km/s and 11.72–41.44 GPa, respectively. And detonation velocity and detonation pressure always increase with the increasing number of N atoms or NO₂ groups except when OB is positive value. BDEs of all designed compounds are larger than 20 kcal/mol shows that all designed compounds have a reasonable thermal stability. The calculated impact sensitivities show that all designed HEDCs have acceptable sensitivity. Especially impact sensitivity of C7, D7, E7, F6 and G6 are expected to be very close to Tetryl (h₅₀ = 25 cm). Considering the thermal stability, impact sensitivity and detonation performance, A8, B8, C7, C8, D7, E7, F6 and G6 might be interesting candidates for use as HEDCs.

对于新的高能密度化合物，通过密度泛函理论（DFT）方法设计和研究了一系列新的双环[2.2.1]庚烷衍生物。通过等渗反应评估形成热（HOF）。分别通过B3PW91 / 6-31G（d，p）和B3LYP / 6-311 ++ G（2df，2p）水平的静电势分析来预测密度和升华热量。通过Kamlet-Jacobs方程预测了爆轰性能。还研究了通过每个分子的自由空间评估的键离解能（BDE）和冲击敏感性，以更好地了解稳定性。结果表明，HOFs随着N原子数的增加而增加。当NO ₂基团的数目大于4时，HOF通常随着NO数目的增加而增加₂组。即使固相HOF降低，但氧平衡（OB）接近零-OB时，爆炸能量始终会增加，并且OB的正值会大大降低爆炸能量。设计化合物的爆炸速度和爆炸压力分别在5.62–9.46 km / s和11.72–41.44 GPa之间。除OB为正值外，爆轰速度和爆轰压力总是随着N原子或NO ₂基团数目的增加而增加。所有设计化合物的BDE均大于20 kcal / mol，表明所有设计化合物均具有合理的热稳定性。计算得出的冲击灵敏度表明，所有设计的HEDC都具有可接受的灵敏度。尤其是C7，D7，E7，F6和G6的冲击灵敏度预计将非常接近Tetryl（h ₅₀  = 25厘米）。考虑到热稳定性，冲击敏感性和爆炸性能，A8，B8，C7，C8，D7，E7，F6和G6可能是用作HEDC的有趣候选对象。