Theoretical study on the structures and absorption properties of styryl dyes with quinoline nucleus

摘要

The ground-state geometries,the lowest energy transitions and the electronic spectra for a series of styryl dyes with quinoline nucleus have been studied with TD-DFT including SCRF approach.TD-DFT calculations provide a correct description of the UV-Vis spectra of these dye molecules.Moreover,the pi -> pi* type absorption bands of unsubstituted or substituted styrylquinolines are all reasonably well reproduced by TD-DFT at the B3LYP/6-311G** level.Compared with our previously reported experimental data,the average relative deviation of lambda_(max) is -2.56% in gas phase and -2.48% in methanol solvent.