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Issue 9, 2017
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Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?

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Abstract

The photodynamics of 3-hydroxychromone in its first-excited singlet electronic state (bright state of ππ* character) is investigated with special emphasis given to two types of reaction pathways: the excited-state intramolecular-proton-transfer coordinate and the hydrogen-torsion coordinate linking the excited cis and trans isomers. A newly-found conical intersection with the second-excited singlet electronic state (dark state of nπ* character) is suspected to be, to some extent, the reason for the slower rate constant. This hypothesis based on quantum-chemistry calculations is supported by quantum-dynamics simulations in full dimensionality. They show significant transfer of electronic population and provide consistently a vibronic interpretation for the forbidden band in the UV absorption spectrum.

Graphical abstract: Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?

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Publication details

The article was received on 26 Sep 2016, accepted on 04 Feb 2017 and first published on 06 Feb 2017


Article type: Paper
DOI: 10.1039/C6CP06603H
Citation: Phys. Chem. Chem. Phys., 2017,19, 6579-6593
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    Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?

    A. Perveaux, M. Lorphelin, B. Lasorne and D. Lauvergnat, Phys. Chem. Chem. Phys., 2017, 19, 6579
    DOI: 10.1039/C6CP06603H

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