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@ARTICLE{Credidio:619676,
      author       = {Credidio, Bruno and Thürmer, Stephan and Stemer, Dominik
                      and Pugini, Michele and Trinter, Florian and Vokrouhlický,
                      Jakub and Slavicek, Petr and Winter, Bernd},
      title        = {{F}rom {G}as to {S}olution: {T}he {C}hanging {N}eutral
                      {S}tructure of {P}roline upon {S}olvation},
      journal      = {The journal of physical chemistry / A},
      volume       = {128},
      number       = {47},
      issn         = {1089-5639},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2024-07815},
      pages        = {10202-10212},
      year         = {2024},
      note         = {Open Access},
      abstract     = {Liquid-jet photoelectron spectroscopy (LJ-PES) and
                      electronic-structure theory were employed to investigate the
                      chemical and structural properties of the amino acid
                      l-proline in aqueous solution for its three ionized states
                      (protonated, zwitterionic, and deprotonated). This is the
                      first PES study of this amino acid in its biologically
                      relevant environment. Proline’s structure in the aqueous
                      phase under neutral conditions is zwitterionic, distinctly
                      different from the nonionic neutral form in the gas phase.
                      By analyzing the carbon 1s and nitrogen 1s core levels as
                      well as the valence spectra of aqueous-phase proline, we
                      found that the electronic structure is dominated by the
                      protonation state of each constituent molecular site (the
                      carboxyl and amine groups) with small yet noticeable
                      interference across the molecule. The site-specific nature
                      of the core-level spectra enables the probing of individual
                      molecular constituents. The valence photoelectron spectra
                      are more difficult to interpret because of the overlapping
                      signals of proline with the solvent and pH-adjusting agents
                      (HCl and NaOH). Yet, we are able to reveal subtle effects of
                      specific (hydrogen-bonding) interaction with the solvent on
                      the electronic structure. We also demonstrate that the
                      relevant conformational space is much smaller for
                      aqueous-phase proline than for its gas-phase analogue. This
                      study suggests that caution must be taken when comparing
                      photoelectron spectra for gaseous- and aqueous-phase
                      molecules, particularly if those molecules are readily
                      protonated/deprotonated in solution.},
      cin          = {DOOR ; HAS-User / FS-PETRA-S},
      ddc          = {530},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-S-20210408},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / FS-Proposal:
                      II-20210015 (II-20210015) / DFG project G:(GEPRIS)509471550
                      - Dynamik photoionisations-induzierter Prozesse in
                      laser-präparierten Molekülen in der Gasphase und der
                      wässrigen Phase (509471550) / AQUACHIRAL - Chiral
                      aqueous-phase chemistry (883759)},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(DE-H253)II-20210015 /
                      G:(GEPRIS)509471550 / G:(EU-Grant)883759},
      experiment   = {EXP:(DE-H253)P-P04-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {39536145},
      UT           = {WOS:001353932300001},
      doi          = {10.1021/acs.jpca.4c05628},
      url          = {https://bib-pubdb1.desy.de/record/619676},
}