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@ARTICLE{Bernhard:424575,
      author       = {Bernhard, D. and Fatima, Mariyam and Poblotzki, A. and
                      Steber, A. L. and Pérez, C. and Suhm, M. A. and Schnell, M.
                      and Gerhards, M.},
      title        = {{D}ispersion-controlled docking preference:
                      multi-spectroscopic study on complexes of dibenzofuran with
                      alcohols and water},
      journal      = {Physical chemistry, chemical physics},
      volume       = {21},
      number       = {29},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2019-03006},
      pages        = {16032 - 16046},
      year         = {2019},
      abstract     = {The structural preferences within a series of
                      dibenzofuran–solvent complexes have been investigated by
                      electronic, vibrational, and rotational spectroscopic
                      methods probing supersonic jet expansions. The experimental
                      study is accompanied by a detailed theoretical analysis
                      including dispersion-corrected density functional theory,
                      symmetry adapted perturbation theory, as well as coupled
                      cluster approaches. The complementary, multi-spectroscopic
                      results reveal a preferred OH⋯O structure for the smallest
                      complex of dibenzofuran–water, whereas for the methanol
                      complex an OH⋯π isomer is simultaneously observed. For
                      the largest complex, dibenzofuran–tert-butyl alcohol, only
                      a π-bound structure is found. These comprehensive
                      investigations show that a completely inverse trend
                      regarding the docking preference is observed by comparing
                      the present results with the ones for analogous diphenyl
                      ether complexes. This can be rationalized on the basis of
                      the planarity/non-planarity and rigidity/flexibility of the
                      different systems, providing valuable insight into the
                      interplay between different non-covalent interactions. This
                      analysis is a further step towards a quantitative
                      description of very delicate energetic balances with the
                      overall goal of yielding reliable structural predictions for
                      non-covalently bound systems.},
      cin          = {FS-SMP},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-SMP-20171124},
      pnm          = {6211 - Extreme States of Matter: From Cold Ions to Hot
                      Plasmas (POF3-621)},
      pid          = {G:(DE-HGF)POF3-6211},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31304945},
      UT           = {WOS:000477705800007},
      doi          = {10.1039/C9CP02635E},
      url          = {https://bib-pubdb1.desy.de/record/424575},
}