Influence of halogen elements on the optical properties of two-photon fluorescent dyes

The influence of three halogen elements F, Cl, Br on the fluorescent dyes were investigated by applying first principle calculations based on density functional method. We researched two aspects of absorption and emission and specifically analyzed the influence of halogen on the optical properties of molecules. First, the one-photon and two-photon absorption of these dyes were systematically investigated. Particularly, the two-photon absorption cross section were analysed. More important, the emission properties of these dyes were accurately researched by calculating wavelengths and fluorescence emission efficiencies. Furthermore, the fluorescence emission efficiencies of these molecules are accurately researched by calculating the radiative rate and the non-radiative decay rate. Our theoretical investigations reveal that the influence of halogen element on the optical properties of dyes, which achieved a more intuitive comparison of the luminous effects of these dye molecules.