Accurate theoretical prediction of optical properties of BODIPY dyes

Abstract Boron‐dipyrromethene dyes (BODIPY) are of great interest nowadays mostly due to their valuable optical properties. Nevertheless, no systematic research of the optical property dependence on the structure of dyes has been performed yet. In this work, analysis of the available quantum‐chemical methods for BODIPY optical property calculations has been carried out. The accuracy of eight DFT functionals has been studied. The solvation effects upon excitation have been considered within two schemes. The methods that predict the absorption and emission spectra of BODIPY derivatives with high accuracy have been proposed. Using the suggested methods, the influence of nature of substituents and their position in the BODIPY core on the optical spectra of the dyes has been studied. A complex pattern of red‐ and blue‐shifts in optical spectra in dependence of nature and position of substituents has been revealed. The results of this work provide the way for efficient design of BODIPY derivatives with desired optical properties.