Understanding the structural-property relationship under extreme conditions is important for energetic materials. Herein, the effects of pressure on the structural, mechanical, and vibrational properties and molecular interactions of the first fused-ring energetic material with a 2D layered structure, 4-nitro-7-azido-pyrazol-[3,4-d]-1,2,3-triazine-2-oxide (NAPTO), are determined using density functional theory calculations. The simulated crystal lattice parameters within dispersion corrected scheme are in good agreement with experiment at ambient condition. Also, the elastic constants and mechanical properties were studied in the pressure range of 0–25 GPa. It is found that the ductility, stiffness, and deformation resistance of solid NAPTO are enhanced due to the intensified atom-atom contacts and hydrogen bond interactions under pressure, which is also confirmed by the Hirshfeld surface and 2D-fingerprint plot analysis. Furthermore, based on the hydrogen bond coordination relaxation theory, the pressure-induced frequency shifts of the N–H stretching vibrational modes which marks hydrogen bonding were discussed as well.

对于高能材料，了解极端条件下的结构特性关系非常重要。本文中，压力对具有2D层状结构的第4个环硝基化合物4-nitro-7-azido-pyrazol- [3,4-d]-的第一稠环高能材料的结构，机械和振动性质以及分子相互作用的影响使用密度泛函理论计算确定1,2,3-三嗪-2-氧化物（NAPTO）。色散校正方案中的模拟晶格参数与环境条件下的实验吻合良好。此外，在0–25 GPa的压力范围内研究了弹性常数和力学性能。发现由于压力下原子-原子接触的增强和氢键相互作用，固体NAPTO的延展性，刚度和抗变形性得到了增强，Hirshfeld表面和2D指纹图分析也证实了这一点。此外，基于氢键配位松弛理论，还讨论了压力拉伸引起的氢键伸缩振动模式的频移，这表明了氢键的存在。