ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations.
Physical chemistry chemical physics : PCCP(2023)
摘要
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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关键词
pyrrol pyridine molecule,dynamics simulations
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