Femtosecond spectroscopy and quantum chemical molecular dynamics simulations of photoinduced proton transfer processes in aqueous solution

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We explore the atomistic protonation pathways of acid-base proton exchange reactions in aqueous solution by means of a joint experimental and theoretical approach. Particular focus is put on the specific nature of the transfer reaction (cation versus anion versus combined anion/cation dynamics) and on the dependence on the chemistry of the involved co-solvent molecules (kosmotropic/chaotropic salts and molecules).The proton exchange reaction is triggered by optical activation of a photo-acid and spectroscopically analyzed via time-resolved femtosecond UV pump-probe spectroscopy. In parallel, quantum chemical molecular dynamics simulations are combined with IR fingerprint calculations of transient structural motifs from the proton exchange trajectories.