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@ARTICLE{Loru:457867,
      author       = {Loru, Donatella and Steber, Amanda L. and Pinacho Morante,
                      Pablo and Gruet, Sébastien and Temelso, Berhane and Rijs,
                      Anouk M. and Pérez, Cristóbal and Schnell, Melanie},
      title        = {{H}ow does the composition of a {PAH} influence its
                      microsolvation? {A} rotational spectroscopy study of the
                      phenanthrene–water and phenanthridine–water clusters},
      journal      = {Physical chemistry, chemical physics},
      volume       = {23},
      number       = {16},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2021-02153},
      pages        = {9721 - 9732},
      year         = {2021},
      abstract     = {We report on the noncovalent intermolecular interactions
                      established between the polycyclic aromatic hydrocarbons
                      phenanthrene and phenanthridine with water. Such noncovalent
                      interactions involving extended aromatic systems and water
                      molecules are ubiquitous in a variety of chemical and
                      biological systems. Our study provides spectroscopic results
                      on simple model systems to understand the impact that an
                      extended aromatic surface and the presence of a heteroatom
                      have on the nature of the noncovalent interactions
                      established with the solvent. Microhydrated phenanthrene and
                      phenanthridine clusters with up to three water molecules
                      have been observed and unambiguously characterised by means
                      of broadband rotational spectroscopy and quantum chemical
                      calculations. The presence of a nitrogen atom in the
                      backbone of phenanthridine remarkably affects the geometries
                      of the water clusters and the interaction networks at play,
                      with O–H⋯N and C–H⋯O interactions becoming preferred
                      in the phenanthridine–water clusters over the O–H⋯π
                      interactions seen in the phenanthrene–water clusters. The
                      presence of this heteroatom induces nuclear quadrupole
                      coupling, which was used to understand the cooperativity
                      effects found with increasing cluster size. Our results
                      provide important insight to draw a more complete picture of
                      the noncovalent interactions involving solvent molecules and
                      aromatic systems larger than benzene, and they can be
                      significant to enhance our understanding of the
                      aromatic–polar interactions at play in a myriad of
                      chemical and biological contexts.},
      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) / 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       = {pmid:33870387},
      UT           = {WOS:000640982600001},
      doi          = {10.1039/D1CP00898F},
      url          = {https://bib-pubdb1.desy.de/record/457867},
}