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- W2084073257 abstract "Pigment Yellow 101 (P.Y.101) is a fluorescent yellow pigment which exhibits a surprisingly rich photochemistry of several competing reaction pathways as revealed by recent time-resolved femtosecond experiments. Our elaborate quantum chemical investigations employing density functional theory (DFT) and time-dependent DFT (TDDFT) show that the observed fluorescence competes with excited state intramolecular proton transfer and trans–cis isomerization processes. Moreover, the experimentally observed spectral features of the complicated excited state dynamics can be assigned to stable trans-diol, trans-keto and cis-diol, cis-keto isomers on the ground and excited state surfaces. Still, due to its molecular size P.Y.101 poses a challenge to electronic structure theory and many problems occur in particular with respect to the excited state calculations. Thus, P.Y.101 serves also as an educative example for which TDDFT yields a reasonable vertical electronic spectrum, but fails in the prediction of excited state structures, when standard GGA or hybrid functionals with low fractions of Hartree–Fock exchange are employed. This failure is attributed to the charge-transfer failure of TDDFT." @default.
- W2084073257 created "2016-06-24" @default.
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- W2084073257 date "2008-05-01" @default.
- W2084073257 modified "2023-09-27" @default.
- W2084073257 title "Pigment Yellow 101: A showcase for photo-initiated processes in medium-sized molecules" @default.
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- W2084073257 doi "https://doi.org/10.1016/j.chemphys.2007.10.020" @default.
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