N'-芳基-N,N-二乙基乙二胺衍生物荧光光谱的理论研究

Study on Fluorescence Spectra of the Three N-[2-(diethylamino)ethyl]-2',6'-Xylidine Derivatives

采用量子化学密度泛函(B3LYP)方法在6-31g水平上对3种N'-芳基-N,N-二乙基乙二胺衍生物进行构型优化,经振动分析,未出现虚频率。在此基础上用TD-DFT方法计算了3种化合物的荧光激发波长,然后用CIS组态相互作用方法分别优化了3种化合物在激发态的构型,并对其荧光发射光谱进行了计算。计算结果显示,激发与发射光谱与实验值符合的很好。

The fluorescence spectra of the N-[ 2-（diethylamino） ethyl ]-2′, 6′-xylidine and its derivatives are studied. Geometric configurations of the three compounds are optimized by DFT method of quantum chemistry on basis set B3 LYP/6- 31 g. There is no imaginary frequency in vibrational analysis. Their excitation spectra are calculated by TD-DFT method. Fur- the rmore, geometric configurations in excited state of the three compounds are optimized by CIS method. Based on the excited configuration emission spectra are also calculated. All the calculated results are in good agreement with experimental values.