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: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
22 June 2016
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| 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 |
| Summary: | 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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| Item Description: | Gesehen am 07.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1439-7641 |
| DOI: | 10.1002/cphc.201501059 |