苯胺低聚物的结构和电子吸收光谱的模拟计算

Theoretical study on structural and electronic absorption spectrum of different oxides of aniline oligomers

运用GAUSSIAN程序中的B3LYP方法在6-31G**水平上对苯胺四聚体不同氧化态的分子的几何构型进行了优化;对优化所得构型,运用含时密度泛函理论在TDB3LYP/6-31G*水平上对其激发态性质、电子吸收光谱进行了理论计算。结果表明半氧化态和全氧化态的最大吸收峰在635 nm附近,而全还原态的最大吸收峰则在345 nm附近,与实验数据符合较好。

The geometrical structure of different oxides of aniline tetramer were optimized by employing the B3LYP method of the Gaussian98 programs at 6-31G＊＊ basis set. Based on the optimized structures, their excited stated properties and electronic absorption spectra were studied by using TDDFT model with TDB3LYP method at 6-31G＊ basis set. It was found that the maximum absorption peak of the fully and partial oxidized states appears at about 635 nm, and that of the fully redox states appears at about 345 nm, which were in accordance with the experimental fact.