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@ARTICLE{Moreno:454845,
      author       = {Moreno, María Mar Quesada and Pinacho Morante, Pablo and
                      Perez Cuadrado, Cristobal and Sekutor, Marina and Schreiner,
                      Peter R. and Schnell, Melanie},
      title        = {{D}o docking sites persist upon fluorination? {T}he
                      didamantyl ether-aromatics challenge for rotational
                      spectroscopy and theory},
      journal      = {Chemistry - a European journal},
      volume       = {27},
      number       = {20},
      issn         = {0947-6539},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {PUBDB-2021-00778},
      pages        = {6198 - 6203},
      year         = {2021},
      note         = {Onlinefirst},
      abstract     = {Fluorinated derivatives of biological molecules have proved
                      to be highly efficient at modifying the biological activity
                      of a given protein through changes in the stability and the
                      kind of docking interactions. These interactions can be
                      hindered or facilitated based on the hydrophilic/hydrophobic
                      character of a particular protein region. Diadamantyl ether
                      (C$_{20}$H$_{30}$O) possesses both kinds of docking sites,
                      serving as a good template to model these important contacts
                      with aromatic fluorinated counterparts. We report here an
                      experimental study on the structures of several complexes
                      between diadamantyl ether and benzene as well as a series of
                      fluorinated benzenes to analyze the effect of H → F
                      substitution on the interaction and structure of the
                      resulting molecular clusters using rotational spectroscopy.
                      All experimentally observed complexes are largely dominated
                      by London dispersion interactions with the
                      hydrogen‐terminated surface areas of diadamantyl ether.
                      Already single substitution of one hydrogen atom with
                      fluorine changes the preferred docking site of the
                      complexes. However, the overall contributions of the
                      different intermolecular interactions are similar for the
                      different complexes, contrary to previous studies focusing
                      on the difference in interactions using fluorinated and
                      non‐fluorinated 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) / DFG project 271359857 - Intra- und
                      untermolekulare Dispersionskräfte: Beiträge zum
                      Verständnis von Komplexbildung, Aggregation und dem Effekt
                      der Solvatisierung mit Hilfe eines bottom-up Ansatzes
                      (271359857)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)271359857},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:33512017},
      UT           = {WOS:000625419000001},
      doi          = {10.1002/chem.202100078},
      url          = {https://bib-pubdb1.desy.de/record/454845},
}