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

• Applicants: Dr. Erik T.J. Nibbering; Professor Dr. Daniel Sebastiani
• Subject Area: Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 263266015

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.

• DFG Programme: Research Grants