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在B3LYP/6-31++G**水平对2-(甲苯-4-磺酰胺基)-苯甲酸分子进行几何构型优化和频率的计算,得到红外光谱,拉曼光谱和不同温度下的热力学性质.结果显示,该分子羧基的碳氧原子、磺酰胺基的氮原子与苯环形成不同的离域大π键,空间位阻效应和共轭效应使两个苯环不在同一平面,二面角为63.2°.使用含时密度泛函理论方法计算第一激发态的电子垂直跃迁能,得到最大吸收波长为312.7nm,属于近紫外区,这与该分子在二氯甲烷溶剂中的实验测得值307nm一致.
The geometrical configuration optimization and frequency calculation of 2- (toluene-4-sulfonamido) -benzoic acid at B3LYP / 6-31 ++ G ** level gave IR, Raman spectra and Thermodynamic properties.The results show that the carbon atom of the carboxyl group, the nitrogen atom of the sulfonamide group and the benzene ring form different delocalized π bonds, the steric hindrance effect and the conjugation effect make the two benzene rings not in the same plane, The surface angle was 63.2 °. The electron-induced vertical transition energy of the first excited state was calculated using the time-dependent density functional theory method, and the maximum absorption wavelength was 312.7 nm, belonging to the near UV region. This is in agreement with the experiment of the molecule in methylene chloride The measured value of 307nm is consistent.