1,4-Diazabicyclo[2.2.2]octane 4-nitrophenol (DONP) was synthesized by taking 1,4-Diazabicyclo[2.2.2]octane and 4-nitrophenol in a ratio of 1:2 via slow evaporation method. Density functional theory (DFT) calculations were performed by Becke-3-Lee-Yang-Par (B3LYP) level and CAM-B3LYP with the standard 6–31 G (d,p) basis set on the DONP molecule to correlate with experimental results. The structure of the DONP molecule was confirmed by ¹H NMR and ¹³C NMR analyses. Vibrational frequencies and corresponding vibrational assignments have been calculated theoretically using the B3LYP and CAM-B3LYP methods and compared with experimental FT-IR and Raman spectra. The presence of p-nitrophenol was confirmed by strong absorption at 319 nm and slight absorption at 393 nm in the UV–visible absorption spectrum. From the FMOs analysis, the energy gap was calculated as 4.231 and 7.115 eV using B3LYP and CAM-B3LYP. The emission peaks at 481 and 508 nm with energy gap values of 2.57 and 2.43 eV were confirmed by fluorescence spectroscopy. The green emission of the DONP crystal was confirmed by the CIE 1931 diagram.

以1,4-二氮杂双环[2.2.2]辛烷与4-硝基苯酚按1:2的比例缓慢蒸发法合成1,4-二氮杂双环[2.2.2]辛烷4-硝基苯酚(DONP)。由 Becke-3-Lee-Yang-Par (B3LYP) 水平和 CAM-B3LYP 进行密度泛函理论 (DFT) 计算，并在 DONP 分子上设置标准 6-31 G (d,p) 基组，以与实验结果相关联。DONP分子的结构通过¹ H NMR和¹³ C NMR分析证实。使用 B3LYP 和 CAM-B3LYP 方法从理论上计算了振动频率和相应的振动分配，并与实验 FT-IR 和拉曼光谱进行了比较。在紫外-可见吸收光谱中，通过 319 nm 处的强吸收和 393 nm 处的轻微吸收证实了对硝基苯酚的存在。根据 FMO 分析，使用 B3LYP 和 CAM-B3LYP 计算出能隙为 4.231 和 7.115 eV。通过荧光光谱证实了481和508 nm处的发射峰，能隙值为2.57和2.43 eV。DONP晶体的绿光发射得到了CIE 1931图的证实。