Abstract: The geometrical structure of the 1,2,3⁃triazole compounds was optimized by B3LYP/6⁃31G* in density functional theory (DFT), and the obtained structure was confirmed to be the optimal structure by frequency calculation. Based on the optimized configuration, the frontier orbital energy levels and energy gaps of compounds were analyzed. The charge of ADCH in the molecule was calculated, and the theoretical absorption spectra, fluorescence emission wavelengths and IR spectra of these compounds were simulated. Through the analysis of the hydrogen bond interaction with HIV⁃1 protease, it is concluded that this series of derivatives is expected to be used as an imaging anti⁃protein inhibitor. In addition, the reaction mechanism between β⁃lactam carbene and 3,6⁃dipyrazine⁃1,2,4,5⁃tetrazine was studied, and the synthesis mechanism was further clarified, which provided a theoretical basis for the future synthesis of the series of compounds. This provides a theoretical basis for the synthesis of this series of compounds in the future.

Key words: Density functional theory, 1,2,3?triazole compounds, Theoretical absorption spectrum, Fluorescence, Reaction mechanism

摘要： 运用密度泛函理论（DFT）中的B3LYP/ 6⁃31G*对1,2,3⁃三唑类药物活性化合物进行几何结构的全优化，并通过频率的计算确认得到的构型为最优结构。以优化得到的基态稳定构型为基础，分别对该系列化合物的前线轨道能级及能隙进行分析；对分子中ADCH电荷进行计算；对该系列化合物的理论吸收光谱和荧光发射波长以及IR光谱进行模拟。通过与HIV⁃1蛋白酶之间氢键的作用分析结果表明，此系列衍生物有望作为一种显像抗蛋白抑制剂。此外，对β⁃内酰胺卡宾与3,6⁃二吡嗪⁃1,2,4,5⁃四嗪合成产物C的反应机理进行了研究，进一步明确了其合成机理，为以后该系列化合物的合成提供一定的理论依据。

关键词: 密度泛函理论, 1,2,3?三唑类化合物, 理论吸收光谱, 荧光, 反应机理