Towards a cost-effective modeling of fluorescence in the condensed phase

• Published in: Dyes and pigments 2023-07, Vol.215, p.111227, Article 111227
• Main Authors: Skoko, Sulejman, Micheletti, Cosimo, Grifoni, Emanuele, Egidi, Franco, Giovannini, Tommaso, Pucci, Andrea, Cappelli, Chiara
• Format: Article
• Language: English
• Subjects: Excitation energies; Molecular dynamics; QM/FQ; QM/MM; Solvent effects; Stokes shift
• ISSN: 0143-7208; 1873-3743
• DOI: 10.1016/j.dyepig.2023.111227

We propose a synergistic computational/experimental investigation of fluorescence spectra in aqueous solution. As a powerful tool to analyze and interpret experimental findings, we develop a reliable and cost-effective computational protocol, which is able to correctly describe the solute-solvent interactions which can highly affect the spectral signal. To this purpose, the model not only takes into account specific, strong hydrogen bonding interactions, but also the dynamical aspects of the solvation phenomenon in both the ground and, remarkably, excited state. The computational protocol is tested against the reproduction of experimentally measured spectra of representative water soluble fluorescent dyes. An almost perfect agreement is reported, thus confirming the reliability of the methodology, that paves the way for a cost-effective investigation of ES properties of solvated systems. •Through a synergistic computational/experimental approach, a cost-effective computational protocol is developed.•The protocol can describe the solute-solvent interactions which can affect fluorescence spectra of aqueous solutions.•The model considers hydrogen bonding interactions and solvation dynamics in both the ground and excited states.