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- W4281295329 endingPage "114024" @default.
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- W4281295329 abstract "Tunable optical properties of organic molecules undergoing excited-state intramolecular proton transfer have been widely studied based on substitution effects. In this study, we investigate the underlying proton transfer mechanism in 3-hydroxychromone upon various substitutions using trajectory-based surface hopping dynamics simulations. Our findings show that proton transfer takes place on an ultrafast timescale of ∼ 100 fs irrespective of substitution; however, the strength of intramolecular hydrogen bonding dictates the proton transfer efficiency. • Tunable optical properties based on substitution. • Negligible effect on tautomerization barrier. • Ultrafast ESIPT independent of substitution. • Intramolecular hydrogen bonding dictates efficiency of ESIPT." @default.
- W4281295329 created "2022-05-24" @default.
- W4281295329 creator A5011401996 @default.
- W4281295329 creator A5091146122 @default.
- W4281295329 date "2022-10-01" @default.
- W4281295329 modified "2023-10-13" @default.
- W4281295329 title "Substitution-independent proton transfer in hydroxychromones" @default.
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- W4281295329 doi "https://doi.org/10.1016/j.jphotochem.2022.114024" @default.
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