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

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 π → π∗ 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 λmax is −2.56% in gas phase and −2.48% in methanol solvent.