% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Loru:482830,
      author       = {Loru, Donatella and Steber, Amanda and Perez Cuadrado,
                      Cristobal and Obenchain, Daniel and Temelso, Berhane and
                      Lopez, Juan Carlos and Schnell, Melanie},
      title        = {{Q}uantum tunnelling facilitates the water motion across
                      the surface of phenanthrene},
      journal      = {Journal of the American Chemical Society},
      volume       = {145},
      number       = {31},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {PUBDB-2022-04965},
      pages        = {17201 - 17210},
      year         = {2023},
      abstract     = {Quantum tunnelling is a fundamental phenomenon that plays a
                      pivotal role in the motion and interaction of atoms and
                      molecules. In particular, its influence in the interaction
                      between water molecules and carbon surfaces can have
                      significant implications for a multitude of fields ranging
                      from atmospheric chemistry to separation technologies. Here,
                      we unveil at the molecular level the complex motion dynamics
                      of a single water molecule on the planar surface of the
                      polycyclic aromatic hydrocarbon phenanthrene, which was used
                      as a small-scale carbon surface-like model. In this system,
                      the water molecule interacts with the substrate through weak
                      O-H ...$\pi$ hydrogen bonds, in which phenanthrene acts as
                      the hydrogen bond acceptor via the high electron density of
                      its aromatic cloud. The rotational spectrum, which was
                      recorded using chirped-pulse Fourier transform microwave
                      spectroscopy, exhibits characteristic line splittings as
                      dynamical features. The nature of the internal dynamics was
                      elucidated in great detail with the investigation of the
                      isotope-substitution effect on the line splittings in the
                      rotational spectra of the H$_2$$^{18}$O, D$_2$O and HDO
                      isotopologues of the phenanthrene-H$_2$O complex. The
                      spectral analysis revealed a complex internal dynamic
                      showing a concerted tunnelling motion of the water involving
                      its internal rotation and its translation between the two
                      equivalent peripheral rings of phenanthrene. This
                      high-resolution spectroscopy study presents the observation
                      of a tunnelling motion exhibited by the water monomer when
                      interacting with a planar carbon surface with an
                      unprecedented level of detail. This can serve as a
                      small-scale analogue for water motions on large aromatic
                      surfaces, i.e., large polycyclic-aromatic hydrocarbons and
                      graphene.},
      cin          = {FS-SMP},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-SMP-20171124},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / ASTROROT - Unraveling interstellar chemistry
                      with broadband microwave spectroscopy and next-generation
                      telescope arrays (638027)},
      pid          = {G:(DE-HGF)POF4-631 / G:(EU-Grant)638027},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37494139},
      UT           = {WOS:001036869800001},
      doi          = {10.1021/jacs.3c04281},
      url          = {https://bib-pubdb1.desy.de/record/482830},
}