1,4-二取代蒽醌类染料的激发态性质的理论研究

Theoretical Study on the Excited State Properties of 1,4-Disubstituted Anthraquinone Dyes

采用密度泛函理论(Density functional theory,DFT)方法研究了五个蒽醌类染料的激发态结构及其紫外吸收和荧光发射光谱性质。通过比较各种方法,BP86方法与实验值符合的很好。因此,在用CIS优化所得的激发态几何结构的基础上,使用BP86方法计算分子在乙腈溶剂中的发射光谱,发现溶剂化效应对发射光谱的影响很大。

The excited state structure of five anthraquinone dyes and their UV absorption and fluorescence emission spectra were studied by density functional theory （DFT）. By comparing the various methods and selecting the BP86 method which is in good agreement with the experimental data, the emission spectrum of the molecule in acetonitrile solvent was calculated by BP86 method on the basis of the excited geometrical structure calculated by CIS, and the solvation effect was studied.