1.
Phys Chem Chem Phys
; 25(14): 9761-9765, 2023 Apr 05.
Artículo
en Inglés
| MEDLINE
| ID: mdl-36857691
RESUMEN
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.