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Issue 43, 2012
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The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives

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Abstract

The ground and excited state geometries, the excitation and emission energies for a series of fluorescein derivatives in aqueous solutions have been investigated using time-dependent density functional theory (TD-DFT) with B3LYP and a long-range corrected CAM-B3LYP functional. The RI-CC2 method was employed to confirm the CAM-B3LYP results. As far as we know, the excited state geometries for a series of fluorescein derivatives were optimized for the first time, and the conformational changes upon photoexcitation were discussed. Importantly, the previous proposed photo induced electron transfer (PeT) mechanism for dictating the fluorescence quantum yield (Φfl) of fluorescein derivatives was not fully supported by our calculations. Internal conversion may still be the most likely mechanism for dictating the Φfl of fluorescein derivatives, which indicates a need for further experimental and theoretical studies on the excited state dynamics of fluorescein derivatives.

Graphical abstract: The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives

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Publication details

The article was received on 28 Jun 2012, accepted on 10 Sep 2012 and first published on 10 Sep 2012


Article type: Paper
DOI: 10.1039/C2CP42167D
Citation: Phys. Chem. Chem. Phys., 2012,14, 15191-15198
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    The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives

    P. Zhou, J. Liu, S. Yang, J. Chen, K. Han and G. He, Phys. Chem. Chem. Phys., 2012, 14, 15191
    DOI: 10.1039/C2CP42167D

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