摘要
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 structure optimization and frequency calculation have been carried out at B3LYP/6-31＋＋G ＊＊ theoretical level,and IR spectrum,Raman spectrum and thermodynamic property at different temperatures have been obtained. The results indicate that the carbon and the oxygen in the —COOH group,and the nitron in —（OS）2—NH group come into formation of different large π bonds with the benzene rings,and there is a dihedral angle of 63.2° because of place blocking and conjugate effect. The first vertical excited state electronic transition energy was calculated by time-dependent density functional theory,and the maximal absorption wavelength was obtained at 312.7nm,belonging to near UV,which is in good agreement with experimental value of 307nm in dichloromethane solvent.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第3期1531-1536,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:20472060)
四川省教育厅自然科学重点项目(批准号:07ZA093)
四川师范大学科研创新团队基金(批准号:025156)资助的课题~~
