Solvent effects on the absorption/emission spectra of an organic chromophore: A theoretical study

Parameter-free electronic-structure calculations within density-functional theory on a BODIPY dye have been carried through. Special emphasis is put on excitation and emission properties and how those change upon the inclusion of solvation effects. For the latter, both explicit and implicit models (and combinations thereof) have been considered. The results of the calculations are compared to experimental values. It is argued that so-called dual chromophore dyes containing a central BODIPY building block and a conjugated sidegroup have interesting optical properties.