两种？磺酰胺席夫碱衍生物分子的光谱和热力学性质计算研究
Computational Study of Molecular Spectra and Thermodynamic Properties of Two Kinds of Azulene Sulfonamide Schiff Base Derivatives

使用密度泛函理论B3LYP方法，对两种？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 分别为5544.3, 5304.6 kJ？mol-1， 分别为20548.7, 20331.2 kJ？mol-1， 分别为857.5, 881.1 J？mol-1？K-1.
The molecular structures, IR spectra, electronic absorption spectra and thermodynamic properties of two kinds of azulene sulfonamide Schiff base derivatives were calculated by using the density functional theory B3LYP method. The polarized continuum models (PCM) of Tomasi were used to discuss the solvent effects. The computational results showed that the IR spectrum values are in accord with the experimental results, the absorption spectra could be assigned to a charge transfer (CT) state with a π-π*character; The using solvents and the polarity of solvents have no effect on the maximum absorption wavelength. The phenolic hydroxyl leads to the larger π conjugated system of Schiff base moiety，which has an important role to improve the molecular biological activity. The gaseous thermodynamic properties of compounds are 5544.3, 5304.6 kJ？mol-1， are 20548.7, 20331.2 kJ？mol-1， are 857.5 and 881.1 J？mol-1？K-1, respectively.