Excited state proton transfer in aqueous 2-Mercaptopyridine - Ab initio simulations of RIXS (modelling experiments)
Molecular Physics seminar
Monday 17 October 2016
to 11:00 at
Jesper Norell (Chemical Physics Division)
Excited State Proton Transfer (ESPT) is a fundamental process of widespread importance for energy transfer and photo-stability in e.g. biological systems. We study ESPT in the model system 2-Mercaptopyridine, in aqueous solution, with nitrogen N1s Resonant Inelastic X-ray Scattering (RIXS) to investigate drivers, pathways and timescales. By combining high level quantum chemical calculations with static and time-resolved measurements we are able to disentangle optically and X-ray induced dynamics which favors defragmentation along different coordinates, demonstrating the strength of the combined modelling. We identify a fingerprint for the deprotonation of the nitrogen site and benchmark the process to take place at femtosecond timescale, demonstrating RIXS as a viable probe for ESPT studies.