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@ARTICLE{Pinacho:641249,
      author       = {Pinacho, Pablo and Perez Cuadrado, Cristobal and Stahn,
                      Marcel and Saragi, Rizalina T. and Hansen, Andreas and
                      Grimme, Stefan and Lesarri, Alberto and Schnell, Melanie},
      title        = {{H}ydrogen {B}ond {I}nteraction {N}etworks in the {M}ixed
                      {P}entamers of {H}ydrogen {S}ulfide and {W}ater},
      journal      = {Journal of the American Chemical Society},
      volume       = {147},
      number       = {22},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {PUBDB-2025-04980},
      pages        = {18576 - 18582},
      year         = {2025},
      abstract     = {The observation of gas-phase water clusters has been
                      instrumental in understanding water aggregation and
                      cooperativity, paving the way for solvation models in the
                      bulk. However, the characterization of hydrogen sulfide
                      self-aggregation is still largely unexplored. Here, we
                      investigate two mixed pentamers of hydrogen sulfide and
                      water to examine the influence of the weaker,
                      dispersion-based and less directional interactions caused by
                      hydrogen sulfide. Unprecedented structural resolution was
                      obtained by combination of jet-cooled broadband rotational
                      spectroscopy and quantum-chemical calculations.
                      Specifically, we compare the 4:1 and 1:4 hydrogen sulfide -
                      water pentamers, offering comparison with the prototype
                      homoclusters. Important structural differences are revealed
                      in the hydrogen sulfide clusters, which reorganize to
                      compensate for the weaker sulfur-centered hydrogen bonds.
                      The noncovalent interactions in the pentamers were
                      rationalized using density functional theory and reduced
                      electronic density calculations. Moreover, a comprehensive
                      many-body decomposition energy analysis revealed significant
                      variations in molecule two- and three-body contributions to
                      the total interaction energy based on the relative
                      proportions of H$_2$O and H$_2$S. These findings offer new
                      insights into the distinct cooperative forces in water and
                      hydrogen sulfide clusters. The results will improve our
                      understanding and modeling of sulfur-centered hydrogen
                      bonds, which may be useful across various research fields,
                      including protein folding, molecular aggregation, materials
                      science, and computational benchmarking.},
      cin          = {FS-SMP},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-SMP-20171124},
      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},
      doi          = {10.1021/jacs.4c18276},
      url          = {https://bib-pubdb1.desy.de/record/641249},
}