采用密度泛函理论B3LYP方法对标题化合物分子进行几何构型优化和频率计算,得到红外光谱和拉曼光谱及不同温度下的热力学性质.计算模拟分子在气相和不同溶剂下的电子吸收光谱.结果显示,分子内氢键的形成有利于分子稳定,并与实验晶体结构一致.气相中最大吸收峰出现在236nm处,属于近紫外区,溶剂作用使其蓝移(减小)20nm左右,且与溶剂极性无关. The B3LYP method was used to optimize the geometry and frequency of the title compounds, and the IR and Raman spectra and the thermodynamic properties at different temperatures were obtained. The electron absorption spectra of the simulated molecules in the gas phase and different solvents were calculated. Results The results show that the formation of intramolecular hydrogen bonds is conducive to molecular stability and consistent with the experimental crystal structure.The maximum absorption peak appears in the gas phase at 236nm, belonging to the near ultraviolet region, the solvent effect makes it blue shift (decrease) about 20nm, Solvent polarity has nothing to do.