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- W3197812653 abstract "We employ the ab initio molecular dynamics within the surface hopping method to explore the excited-state intramolecular proton transfer taking place on the coupled “bright” S1 (ππ*) and “dark” S2 (nπ*) states of 3-hydroxychromone. The nonadiabatic population transfer between these states via an accessible conical intersection would open up multiple proton transfer pathways. Our findings reveal the keto tautomer formation via S1 on a timescale similar to the O–H in-plane vibrational period (<100 fs). Structural analysis indicates that a few parameters of the five-membered proton transfer geometry that constitute the donor (hydroxyl) and acceptor (carbonyl) groups would be adequate to drive the enol to keto transformation. We also investigate the role of O–H in-plane and out-of-plane vibrational motions in the excited-state dynamics of 3-hydroxychromone." @default.
- W3197812653 created "2021-09-13" @default.
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- W3197812653 date "2021-09-01" @default.
- W3197812653 modified "2023-09-25" @default.
- W3197812653 title "Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: A surface hopping approach" @default.
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- W3197812653 doi "https://doi.org/10.1063/5.0060934" @default.
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