Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 4(16), p. 1319-1321
DOI: 10.1039/c3cp54703e
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Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes
Journal article published in 2013 by
Ymène Houari,
Azzam Charaf-Eddin,
Adèle D. Laurent,
Julien Massue,
Raymond Ziessel,
Gilles Ulrich 
,
Denis Jacquemin
,
Denis Jacquemin
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Abstract
The potential energy surfaces of dyes displaying strong excited-state intramolecular proton transfer (ESIPT) are investigated with the help of ab initio tools. It allows us to rationalize the interplay between the excited-state transition free energies and the observed optical signatures.