Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386002830> ?p ?o ?g. }
- W4386002830 endingPage "112056" @default.
- W4386002830 startingPage "112056" @default.
- W4386002830 abstract "3-Hydroxyflavone (3-HF) as the backbone of flavonols has been extensively studied on the dual fluorescence and excited-state intramolecular proton transfer (ESIPT) after photoexcitation. However, its detailed excited-state relaxation mechanism is still unclear. Herein, the minimum-energy structures, conical intersections and singlet-triplet crossing points of 3-HF in the 1ππ∗, 1nπ∗, 3ππ∗, 3nπ∗, and S0 states in the gas phase were first optimized by the CASPT2//CASSCF method. Then, the minimum-energy proton transfer (MEPT) and excited-state decay (ESD) pathways were calculated as well. Based on the calculation results, we proposed several possible ESD pathways from the initially populated bright S2(ππ*) state. The major channel is singlet-involved and stretch-torsion coupled ESIPT pathway. 3-HF in normal (N) form first undergoes efficient 1ππ* ESIPT with a small barrier of 2.2 kcal/mol to yield the 1ππ* proton-transferred tautomer (T). Subsequently, the T tautomer approaches the nearby accessible S1/S0 conical intersection and then occurs internal conversion (IC) to fall back to the S0 state. Finally, the S0 species quickly transfers into the N conformer via the reverse ground state intramolecular proton transfer (GSIPT) to realize the ground-state recovery. In addition, the minor ESD pathways are involved less efficient intersystem crossing (ISC) processes. The present work could provide insights into understanding the photophysics of flavonols and their derivatives." @default.
- W4386002830 created "2023-08-20" @default.
- W4386002830 creator A5017749935 @default.
- W4386002830 creator A5017824586 @default.
- W4386002830 creator A5030699133 @default.
- W4386002830 creator A5041738101 @default.
- W4386002830 creator A5042551529 @default.
- W4386002830 creator A5058400750 @default.
- W4386002830 date "2023-11-01" @default.
- W4386002830 modified "2023-10-12" @default.
- W4386002830 title "CASPT2//CASSCF studies on mechanistic photophysics of 3-hydroxyflavone" @default.
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