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

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 prop-erties of solvated systems.

Automated summary

We propose a synergistic computational/experimental investigation of fluorescence spectra in aqueous solution. We develop a reliable and cost-effective computational protocol that accurately describes the solute-solvent interactions and takes into account both specific hydrogen bonding interactions and the dynamical aspects of solvation in ground and excited states. The computational protocol is successfully tested against experimentally measured spectra of water soluble fluorescent dyes, demonstrating its reliability and paving the way for cost-effective investigation of solvated systems' ES properties.