Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S2 state involvement via multi-mode effect
| Autor: | Kai Welke, Neethu Anand, Sivaranjana Reddy Vennapusa, Stephan Irle |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics Proton Wave packet 3-Hydroxyflavone General Physics and Astronomy Conical intersection 010402 general chemistry 01 natural sciences Molecular physics Stationary point Potential energy 0104 chemical sciences chemistry.chemical_compound chemistry Intramolecular force 0103 physical sciences Physics::Chemical Physics Physical and Theoretical Chemistry Quantum |
| Zdroj: | The Journal of Chemical Physics. 151:214304 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | The excited-state intramolecular proton transfer process in 3-hydroxyflavone is investigated based on the computed structural parameters and energetics of stationary points of vibronically coupled S1-S2 potential energy surfaces. A conical intersection close to the Franck-Condon point on S1 is identified. The minimum energy of the conical intersection is found to be near-degenerate with the equilibrium minimum of S2. Quantum nuclear wavepacket simulations revealed a small population transfer from the "bright" S1 to "dark" S2 on a time scale shorter than the O-H stretching vibrational period. Such a nonadiabatic transition opens up the possibility of new photophysical and photochemical pathways, including the proton transfer via S2. |
| Databáze: | OpenAIRE |
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