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@ARTICLE{Grabowsky:92552,
      author       = {Grabowsky, S. and Hesse, M. F. and Paulmann, C. and Luger,
                      P. and Beckmann, J. and DESY},
      title        = {{H}ow to {M}ake the {I}onic {S}i-{O} {B}ond {M}ore
                      {C}ovalent and the {S}i-{O}-{S}i {L}inkage a {B}etter
                      {A}cceptor for {H}ydrogen {B}onding.},
      journal      = {Inorganic chemistry},
      volume       = {48},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PHPPUBDB-11692},
      pages        = {4384-4393},
      year         = {2009},
      note         = {(c) American Chemical Society; Post referee fulltext in
                      progress 2; Embargo 12 months from publication},
      abstract     = {Variation of a bond angle can tune the reactivity of a
                      chemical compound. To exemplify this concept, the nature of
                      the siloxane linkage (Si-O-Si), the most abundant chemical
                      bond in the earth's crust, was examined using theoretical
                      calculations on the molecular model compounds H(3)SiOSiH(3),
                      (H(3)Si)(2)OHOH, and (H(3)Si)(2)OHOSiH(3) and
                      high-resolution synchrotron X-ray diffraction experiments on
                      5-dimethylhydroxysilyl-1,3-dihydro-1,1,3,3-tetramethyl-2,1,3-benzoxadisilole
                      (1), a molecular compound that gives rise to the formation
                      of very rare intermolecular hydrogen bonds between the
                      silanol groups and the siloxane linkages. For theoretical
                      calculations and experiment, electronic descriptors were
                      derived from a topological analysis of the electron density
                      (ED) distribution and the electron localization function
                      (ELF). The topological analysis of an experimentally
                      obtained ELF is a newly developed methodology. These
                      descriptors reveal that the Si-O bond character and the
                      basicity of the siloxane linkage strongly depend on the
                      Si-O-Si angle. While the ionic bond character is dominant
                      for Si-O bonds, covalent bond contributions become more
                      significant and the basicity increases when the Si-O-Si
                      angle is reduced from linearity to values near the
                      tetrahedral angle. Thus, the existence of the exceptional
                      intermolecular hydrogen bond observed for 1 can be explained
                      by its very small strained Si-O-Si angle that adopts nearly
                      a tetrahedral angle.},
      keywords     = {Hydrogen Bonding / Ions / Models, Molecular / Molecular
                      Structure / Oxides: chemistry / Silicon Compounds: chemistry
                      / Siloxanes: chemistry / X-Ray Diffraction / Ions (NLM
                      Chemicals) / Oxides (NLM Chemicals) / Silicon Compounds (NLM
                      Chemicals) / Siloxanes (NLM Chemicals) / silicon monoxide
                      (NLM Chemicals)},
      cin          = {HASYLAB(-2012)},
      ddc          = {540},
      cid          = {$I:(DE-H253)HASYLAB_-2012_-20130307$},
      pnm          = {DORIS Beamline F1 (POF1-550)},
      pid          = {G:(DE-H253)POF1-F1-20130405},
      experiment   = {EXP:(DE-H253)D-F1-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:19379009},
      UT           = {WOS:000266046300014},
      doi          = {10.1021/ic900074r},
      url          = {https://bib-pubdb1.desy.de/record/92552},
}