@article{EckertNorellJayetal.2019,
  author    = {Eckert, Sebastian and Norell, Jesper and Jay, Raphael Martin and Fondell, Mattis and Mitzner, Rolf and Odelius, Michael and F{\"o}hlisch, Alexander},
  title     = {T-1 Population as the Driver of Excited-State Proton-Transfer in 2-Thiopyridone},
  series = {Chemistry - a European journal},
  volume    = {25},
  journal   = {Chemistry - a European journal},
  number    = {7},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {0947-6539},
  doi       = {10.1002/chem.201804166},
  pages     = {1733 -- 1739},
  year      = {2019},
  abstract  = {Excited-state proton transfer (ESPT) is a fundamental process in biomolecular photochemistry, but its underlying mediators often evade direct observation. We identify a distinct pathway for ESPT in aqueous 2-thiopyridone, by employing transient N1s X-ray absorption spectroscopy and multi-configurational spectrum simulations. Photoexcitations to the singlet S-2 and S-4 states both relax promptly through intersystem crossing to the triplet T-1 state. The T-1 state, through its rapid population and near nanosecond lifetime, mediates nitrogen site deprotonation by ESPT in a secondary intersystem crossing to the S-0 potential energy surface. This conclusively establishes a dominant ESPT pathway for the system in aqueous solution, which is also compatible with previous measurements in acetonitrile. Thereby, the hitherto open questions of the pathway for ESPT in the compound, including its possible dependence on excitation wavelength and choice of solvent, are resolved.},
  language  = {en}
}
@article{JayEckertVazdaCruzetal.2019,
  author    = {Jay, Raphael Martin and Eckert, Sebastian and Vaz da Cruz, Vinicius and Fondell, Mattis and Mitzner, Rolf and F{\"o}hlisch, Alexander},
  title     = {Covalency-driven preservation of local charge densities in a metal-to-ligand charge-transfer excited iron photosensitizer},
  series = {Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition},
  volume    = {58},
  journal   = {Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition},
  number    = {31},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1433-7851},
  doi       = {10.1002/anie.201904761},
  pages     = {10742 -- 10746},
  year      = {2019},
  abstract  = {Charge-density rearrangements after metal-to-ligand charge-transfer excitation in an iron photosensitizer are investigated by R. M Jay, A. Fohlisch et al. in their Communication (DOI: 10.1002/anie.201904761). By using time-resolved X-ray absorption spectroscopy, surprising covalency-effects are revealed that inhibit charge-separation at the intra-molecular level. Furthermore, the underlying mechanism is proposed to be generally in effect for all commonly used photosensitizers in light-harvesting applications, which challenges the common perception of electronic charge-transfer.},
  language  = {en}
}