Naphthoquinone organic compounds are widely used in the chemical and pharmaceutical industries. Among them, 1,4-naphthoquinone can be produced stably and used in dyes, anti-tumor drugs, fungicides, etc. Therefore, it is necessary to study its properties under various conditions. In this work, 4a,5,8,8a-tetrahydro-5,8-ethano-1,4-naphthoquinone is analyzed by using density functional theory (DFT) at a pressure of 0–300 GPa to analyze structure, electronic and absorption properties. The changes of crystal bond length and bond angle under different pressure conditions are analyzed in detail. It was found that the main structural changes of the crystal under 90 GPa and 170 GPa pressure. Moreover, the stability of the crystal structure is better in the a- and b-direction than in the c-direction. Then, when analyzing the band gap and density of states (DOS), it can be observed that at 170 GPa, the tetrahydro crystal has undergone a significant change. The absorption spectrum of the crystal also shows the tetrahydro crystal has relatively high optical activity under different pressures, and the corresponding changes with the structural transition are clearly observed at 90, 170, and 200 GPa.

萘醌有机化合物广泛用于化学和制药工业。其中，1,4-萘醌可稳定生产，可用于染料、抗肿瘤药物、杀菌剂等，因此有必要对其在各种条件下的性质进行研究。在这项工作中，4a,5,8,8a-tetrahydro-5,8-ethano-1,4-naphthoquinone 使用密度泛函理论 (DFT) 在 0–300 GPa 的压力下分析结构、电子和吸收特性。详细分析了不同压力条件下晶体键长和键角的变化。发现在90 GPa和170 GPa压力下晶体的主要结构发生了变化。此外，晶体结构的稳定性在a - 和b- 方向比在c -方向。然后，在分析带隙和态密度 (DOS) 时，可以观察到在 170 GPa 时，四氢晶体发生了显着变化。晶体的吸收光谱也表明四氢晶体在不同压力下具有较高的旋光性，在90、170和200 GPa处清晰观察到随结构转变的相应变化。