Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction.

@article{Fletcher2016FluorescenceQO,
  title={Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction.},
  author={Katharyn M Fletcher and Uwe H F Bunz and Andreas Dreuw},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  year={2016},
  volume={17 17},
  pages={2650-3}
}
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… CONTINUE READING