使用密度泛函理论B3LYP方法,对两种薁磺酰胺席夫碱衍生物的分子结构、红外光谱、电子吸收光谱及热力学性质进行计算研究,并基于Tomasi的极化统一场模型(PCM)讨论电子吸收光谱的溶剂效应.结果表明,红外光谱计算值与实验值吻合,电子吸收光谱都是π-π*跃迁,溶剂及溶剂极性大小对最低能量吸收波长无影响.酚羟基的引入增大席夫碱的共轭体系,有利于提高分子的生物活性.298 K时,两种衍生物的ΔfHθm分别为5544.3,5304.6 k J·mol-1,ΔfGθm分别为20548.7,20331.2 k J·mol-1,Sθm分别为857.5,881.1 J·mol-1·K-1. The molecular structures, IR spectra, electron absorption spectra and thermodynamic properties of two sulfonamide Schiff base derivatives were studied by using the density functional theory B3LYP method. The electronic properties of the electron were studied based on the Tomasi polarization unified field model (PCM) The results show that the calculated values ​​of IR are consistent with the experimental values, the electron absorption spectra are π-π * transitions, and the solvent and solvent polarities have no effect on the minimum energy absorption wavelength. The introduction of phenolic hydroxyl groups increases The conjugate system of fufang et al was helpful to improve the biological activity of the compounds.At 298 K, the ΔfHθm of the two derivatives were 5544.3 and 5304.6 kJ · mol-1 respectively, ΔfGθm was 20548.7 and 20331.2 kJ · mol -1, respectively, Sθm were 857.5, 881.1 J · mol-1 · K-1, respectively.