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@ARTICLE{Xie:631476,
      author       = {Xie, Fan and Mendolicchio, Marco and Omarouayache, Wafaa
                      and Murugachandran, S. Indira and Lei, Juncheng and Gou,
                      Qian and Sanz, Maria Eugenia and Barone, Vincenzo and
                      Schnell, Melanie},
      title        = {{S}tructural and {E}lectronic {E}volution of {E}thanolamine
                      upon {M}icrohydration: {I}nsights from {H}yperfine
                      {R}esolved {R}otational {S}pectroscopy},
      journal      = {Angewandte Chemie},
      volume       = {136},
      number       = {40},
      issn         = {0932-2132},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {PUBDB-2025-01988},
      pages        = {e202408622},
      year         = {2024},
      abstract     = {Ethanolamine hydrates containing from one to seven water
                      molecules were identified via rotational spectroscopy with
                      the aid of accurate quantum chemical methods considering
                      anharmonic vibrational corrections. Ethanolamine undergoes
                      significant conformational changes upon hydration to form
                      energetically favorable hydrogen bond networks. The final
                      structures strongly resemble the pure (H$_2$O)$_{3–9}$
                      complexes reported before when replacing two water molecules
                      by ethanolamine. The $^{14}$N nuclear quadrupole coupling
                      constants of all the ethanolamine hydrates have been
                      determined and show a remarkable correlation with the
                      strength of hydrogen bonds involving the amino group. After
                      addition of the seventh water molecule, both hydrogen atoms
                      of the amino group actively contribute to hydrogen bond
                      formation, reinforcing the network and introducing
                      approximately 21–27 \% ionicity towards the formation of
                      protonated amine. These findings highlight the critical role
                      of microhydration in altering the electronic environment of
                      ethanolamine, enhancing our understanding of amine hydration
                      dynamics.},
      cin          = {FS-SMP},
      ddc          = {660},
      cid          = {I:(DE-H253)FS-SMP-20171124},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project G:(GEPRIS)255533046 - SPP 1807:
                      Control of London Dispersion Interactions in Molecular
                      Chemistry (255533046)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)255533046},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1002/ange.202408622},
      url          = {https://bib-pubdb1.desy.de/record/631476},
}