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  • 1. da Cruz, Vinícius Vaz
    et al.
    Gel'mukhanov, Faris
    Eckert, Sebastian
    Iannuzzi, Marcella
    Ertan, Emelie
    Stockholm University, Faculty of Science, Department of Physics.
    Pietzsch, Annette
    Couto, Rafael C.
    Niskanen, Johannes
    Fondell, Mattis
    Dantz, Marcus
    Schmitt, Thorsten
    Lu, Xingye
    McNally, Daniel
    Jay, Raphael M.
    Kimberg, Victor
    Föhlisch, Alexander
    Odelius, Michael
    Stockholm University, Faculty of Science, Department of Physics.
    Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering2019In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 1013Article in journal (Refereed)
    Abstract [en]

    Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.

  • 2. Eckert, Sebastian
    et al.
    Norell, Jesper
    Stockholm University, Faculty of Science, Department of Physics.
    Jay, Raphael M.
    Fondell, Mattis
    Mitzner, Rolf
    Odelius, Michael
    Stockholm University, Faculty of Science, Department of Physics.
    Föhlisch, Alexander
    T-1 Population as the Driver of Excited-State Proton-Transfer in 2-Thiopyridone2019In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 25, no 7, p. 1733-1739Article in journal (Refereed)
    Abstract [en]

    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.

  • 3. Jay, Raphael M.
    et al.
    Eckert, Sebastian
    Fondell, Mattis
    Miedema, Piter S.
    Norell, Jesper
    Stockholm University, Faculty of Science, Department of Physics.
    Pietzsch, Annette
    Quevedo, Wilson
    Niskanen, Johannes
    Kunnus, Kristjan
    Föhlisch, Alexander
    The nature of frontier orbitals under systematic ligand exchange in (pseudo-)octahedral Fe(II) complexes2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 44, p. 27745-27751Article in journal (Refereed)
    Abstract [en]

    Understanding and controlling properties of transition metal complexes is a crucial step towards tailoring materials for sustainable energy applications. In a systematic approach, we use resonant inelastic X-ray scattering to study the influence of ligand substitution on the valence electronic structure around an aqueous iron(II) center. Exchanging cyanide with 2-2'-bipyridine ligands reshapes frontier orbitals in a way that reduces metal 3d charge delocalization onto the ligands. This net decrease of metal-ligand covalency results in lower metal-centered excited state energies in agreement with previously reported excited state dynamics. Furthermore, traces of solvent-effects were found indicating a varying interaction strength of the solvent with ligands of different character. Our results demonstrate how ligand exchange can be exploited to shape frontier orbitals of transition metal complexes in solution-phase chemistry; insights upon which future efforts can built when tailoring the functionality of photoactive systems for light-harvesting applications.

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