ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations

Excited State Intramolecular Proton Transfer in pyrrol pyridine is theoretically investigated using non-adiabatic dynamics simulations. The photochemical process is completely characterised: the reaction time, the total yield and the accessibility of the conical intersection are evaluated. Finally, new mechanistic interpretation are extracted: the proton transfer reaction in this molecule is shown to be driven by two complementary mechanisms. ESIPT rate, yield and mechanism are revealed in pyrrol pyridine using non-adiabatic dynamics simulations.