Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes

Phys Chem Chem Phys. 2014 Jan 28;16(4):1319-21. doi: 10.1039/c3cp54703e.

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.