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Fluorescence quenching of benzaldehyde in water by hydrogen atom abstraction

We computed the mechanism of fluorescence quenching of benzaldehyde in water through relaxed potential energy surface scans. Time-dependent density functional theory calculations along the protonation coordinate from water to benzaldehyde reveal that photoexcitation to the bright ππ* (S3) state is i...

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Main Authors: Fletcher, Katharyn M. (Author) , Bunz, Uwe H. F. (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 22 June 2016
In: ChemPhysChem
Year: 2016, Volume: 17, Issue: 17, Pages: 2650-2653
ISSN:1439-7641
DOI:10.1002/cphc.201501059
Online Access:Verlag, Volltext: http://dx.doi.org/10.1002/cphc.201501059
Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/cphc.201501059/abstract
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Author Notes:Katharyn Fletcher, Uwe H. F. Bunz, and Andreas Dreuw

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520 |a We computed the mechanism of fluorescence quenching of benzaldehyde in water through relaxed potential energy surface scans. Time-dependent density functional theory calculations along the protonation coordinate from water to benzaldehyde reveal that photoexcitation to the bright ππ* (S3) state is immediately followed by ultrafast decay to the nπ* (S1) state. Evolving along this state, benzaldehyde (BA) abstracts a hydrogen atom, resulting in a BAH. and OH. radical pair. Benzaldehyde does not act as photobase in water, but abstracts a hydrogen atom from a nearby solvent molecule. The system finally decays back to the ground state by non-radiative decay and an electron transfers back to the OH. radical. Proton transfer from BAH+ to OH− restores the initial situation, BA in water. 
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