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@ARTICLE{Loru:612159,
      author       = {Loru, Donatella and Sun, Wenhao and Nootebos, Hugo and
                      Steber, Amanda L. and Ferrari, Piero and Schnell, Melanie},
      title        = {{P}robing the structure and dynamics of the heterocyclic
                      {PAH} xanthene and its water complexes with infrared and
                      microwave spectroscopy},
      journal      = {Physical chemistry, chemical physics},
      volume       = {26},
      number       = {39},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2024-05172},
      pages        = {25341-25351},
      year         = {2024},
      abstract     = {To assess the presence of oxygen-containing polycyclic
                      aromatic hydrocarbons (OPAHs) in the interstellar medium and
                      understand how water aggregates on an OPAH surface, we
                      present a comprehensive gas-phase spectroscopy investigation
                      of the OPAH xanthene (C$_{13}$H$_{10}$O) and its complexes
                      with water using IR-UV ion dip spectroscopy and
                      chirped-pulse Fourier transform microwave spectroscopy. The
                      far-infrared spectrum of xanthene shows weak features at
                      3.42, 3.43, and 3.47 $\mu$m, which have been suggested to
                      partly originate from vibrational modes of PAHs containing
                      sp$^{3}$ hybridized carbon atoms, in agreement with the
                      molecular structure of xanthene. The high resolution of
                      rotational spectroscopy reveals a tunneling splitting of the
                      rotational transitions, which can be explained with an
                      out-of-plane bending motion of the two lateral benzene rings
                      of xanthene. The nature of the tunnelling motion is
                      elucidated by observing a similar splitting pattern in the
                      rotational transitions of the singly-substituted $^{13}$C
                      isotopologues. The rotational spectroscopy investigation is
                      extended to hydrates of xanthene with up to four water
                      molecules. Different xanthene-water binding motifs are
                      observed based on the degree of hydration, with O-H
                      $\cdots\pi$ interactions becoming preferred over O-H
                      $\cdots$O$_\mathrm{xanthene}$ interactions as the degree of
                      hydration increases. A structural comparison with water
                      complexes of related molecular systems highlights the impact
                      of the substrate's shape and chemical composition on the
                      arrangement of the surrounding water molecules.},
      cin          = {FS-SMP / CFEL-SDCCM},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-SMP-20171124 /
                      I:(DE-H253)CFEL-SDCCM-20160915},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631)},
      pid          = {G:(DE-HGF)POF4-631},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:39230416},
      UT           = {WOS:001304182800001},
      doi          = {10.1039/D4CP03030C},
      url          = {https://bib-pubdb1.desy.de/record/612159},
}