Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110

Photophysical signatures, namely absorption and emission energies, lifetime and quantum yields, have been computed through TD-DFT approaches and compared with experimental counterparts for the Rhodamine 110 dye in aqueous solution. Thanks to a new protocol of analysis, based on the use of very promising electronic based indices, it has been possible to investigate the interplay between Rhodamine 110 dyeʹs structure, degree of charge transfer upon excitation, and fluorescence signatures. This combined analysis is very promising to support the understanding of charge transfer based mechanisms affecting dyes photophysics.