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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2023

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

Résumé

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.
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Dates et versions

hal-04273589 , version 1 (08-11-2023)

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Anthony Ferté, Axel Houssin, Nina Albouy, Isabella Merritt, Morgane Vacher. ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations. Physical Chemistry Chemical Physics, 2023, 25 (14), pp.9761-9765. ⟨10.1039/D3CP00026E⟩. ⟨hal-04273589⟩
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