Excited state intramolecular proton transfer (ESIPT) reactions are initiated by photoexcitation and can proceed in an ultrafast timescale of only tens of femtoseconds, making them an ideal candidate for the study of proton transfer processes via non-linear spectroscopies. As resolved by pump-probe spectroscopy, ESIPT generally leads to a fast rising signal followed by oscillatory dynamics, which have been ascribed to quantum coherent transfer mechanisms. Due to the interplay between electron rearrangement, nuclear vibrations, skeletal torsion and molecule-solution interaction, simulating pump-probe signals of ESIPT is beyond the capability of <i>ab initio </i>quantum dynamics. In this work, we adopt an open quantum systems approach based on a Hamiltonian involving vibronic coupling to simulate the pump-probe spectra of a single ESIPT process, unveiling the physical mechanism that accounts for the delay, fast rising, and oscillation observed in spectroscopy.

Quantum coherence in excited state intramolecular proton transfer reactions: Open quantum systems approach to dynamics and spectroscopy

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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