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Issue 6, 2019
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Ab initio insights into the mechanism of excited-state intramolecular proton transfer triggered by the second excited singlet state of a fluorescent dye: an anti-Kasha behavior

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Abstract

An excited-state intramolecular proton transfer (ESIPT) reaction triggered by the second excited singlet S2 state is found by sophisticated ab initio calculations to be an ultrafast process for a novel fluorescent dye of 2-((5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)methylene)malononitrile, 3-HTC-DiCN, which can thoroughly compete with internal conversion from the S2 state to the lowest S1 state, thus leading to the remarkable enhancement of fluorescence quantum yield arising from the proton-transfer tautomer emission as well as the corresponding decrease of the normal emission quantum yield. This is in apparent discrepancy to Kasha's rule.

Graphical abstract: Ab initio insights into the mechanism of excited-state intramolecular proton transfer triggered by the second excited singlet state of a fluorescent dye: an anti-Kasha behavior

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Article information


Submitted
25 Mar 2019
Accepted
26 Apr 2019
First published
29 Apr 2019

Mater. Chem. Front., 2019,3, 1225-1230
Article type
Research Article

Ab initio insights into the mechanism of excited-state intramolecular proton transfer triggered by the second excited singlet state of a fluorescent dye: an anti-Kasha behavior

H. Yuan, X. Guo and J. Zhang, Mater. Chem. Front., 2019, 3, 1225
DOI: 10.1039/C9QM00179D

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