Origin of Solvent-independent Optical Property of Unsubstituted BODIPY Revisited

Abstract

An unsubstituted BODIPY is revisited to clarify the origin of its characteristic nearly solvent-independent optical property based on the calculated results of the density functional theory (DFT) and time-dependent (TD)-DFT methods. Using the Kirkwood model, we provide a simple origin of the negligible difference in solvation energies between the S0 and S1 states based on their negligible variation in electric dipole moments, which are associated with the HOMO–LUMO transition and solvation effects on their structures.