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- W4387394838 abstract "Ultrafast photophysical processes of normal and proton-transferred tautomers associated with the excited-state intramolecular proton transfer (ESIPT) in 5-sulfanylchromen-4-one (5-SC) are explored theoretically. The normal tautomer undergoes the proton transfer predominantly via S1, populating the proton-transferred tautomer in its lowest singlet excited state, i.e., S1′. Subsequently, the S1′-T2′ intersystem crossing pathway efficiently induces triplet formation in the latter tautomer. Our findings show that the energetics and dynamics associated with the triplet formation are similar to that of respective tautomers of positional isomer, i.e., of 3-sulfanylchromen-4-one (3-SC). However, the proton transfer might be more efficient in 5-SC than in 3-SC as this process takes place via a barrierless pathway in 5-SC." @default.
- W4387394838 created "2023-10-07" @default.
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- W4387394838 date "2024-01-01" @default.
- W4387394838 modified "2023-10-18" @default.
- W4387394838 title "ESIPT and triplet generation dynamics of 5-sulfanylchromen-4-one" @default.
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- W4387394838 doi "https://doi.org/10.1016/j.jphotochem.2023.115218" @default.
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