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@ARTICLE{Tomank:612577,
      author       = {Tomaník, Lukáš and Pugini, Michele and Mudryk, Karen and
                      Thuermer, Stephan and Stemer, Dominik and Credidio, Bruno
                      and Trinter, Florian and Winter, Bernd and Slavicek, Petr},
      title        = {{L}iquid-jet photoemission spectroscopy as a structural
                      tool: site-specific acid–base chemistry of vitamin {C}},
      journal      = {Physical chemistry, chemical physics},
      volume       = {26},
      number       = {29},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2024-05395},
      pages        = {19673-19684},
      year         = {2024},
      note         = {Open Access},
      abstract     = {Liquid-jet photoemission spectroscopy (LJ-PES) directly
                      probes the electronic structure of solutes and solvents. It
                      also emerges as a novel tool to explore chemical structure
                      in aqueous solutions, yet the scope of the approach has to
                      be examined. Here, we present a pH-dependent liquid-jet
                      photoelectron spectroscopic investigation of ascorbic acid
                      (vitamin C). We combine core-level photoelectron
                      spectroscopy and ab initio calculations, allowing us to
                      site-specifically explore the acid–base chemistry of the
                      biomolecule. For the first time, we demonstrate the
                      capability of the method to simultaneously assign two
                      deprotonation sites within the molecule. We show that a
                      large change in chemical shift appears even for atoms
                      distant several bonds from the chemically modified group.
                      Furthermore, we present a highly efficient and accurate
                      computational protocol based on a single structure using the
                      maximum-overlap method for modeling core-level photoelectron
                      spectra in aqueous environments. This work poses a broader
                      question: to what extent can LJ-PES complement established
                      structural techniques such as nuclear magnetic resonance?
                      Answering this question is highly relevant in view of the
                      large number of incorrect molecular structures published.},
      cin          = {DOOR ; HAS-User / FS-PETRA-S},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-S-20210408},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / AQUACHIRAL - Chiral
                      aqueous-phase chemistry (883759) / DFG project 509471550 -
                      Dynamik photoionisations-induzierter Prozesse in
                      laser-präparierten Molekülen in der Gasphase und der
                      wässrigen Phase (509471550)},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(EU-Grant)883759 /
                      G:(GEPRIS)509471550},
      experiment   = {EXP:(DE-H253)P-P04-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38963770},
      UT           = {WOS:001261898700001},
      doi          = {10.1039/D4CP01521E},
      url          = {https://bib-pubdb1.desy.de/record/612577},
}