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@ARTICLE{Tsapatsaris:201731,
      author       = {Tsapatsaris, Nikolaos and Kolesov, Boris A. and Fischer,
                      Jennifer and Boldyreva, Elena V. and Daemen, Luke and
                      Eckert, Juergen and Bordallo, Heloisa N.},
      title        = {{P}olymorphism of {P}aracetamol: {A} {N}ew {U}nderstanding
                      of {M}olecular {F}lexibility through {L}ocal {M}ethyl
                      {D}ynamics},
      journal      = {Molecular pharmaceutics},
      volume       = {11},
      number       = {3},
      issn         = {1543-8392},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2015-04025},
      pages        = {1032 - 1041},
      year         = {2014},
      abstract     = {This study focuses on the interplay of molecular
                      flexibility and hydrogen bonding manifested in the
                      monoclinic (form I) and orthorhombic (form II) polymorphs of
                      paracetamol. By means of incoherent inelastic neutron
                      scattering and density functional theory calculations, the
                      relaxation processes related to the methyl side-group
                      reorientation were analyzed in detail. Our computational
                      study demonstrates the importance of considering quantum
                      effects to explain how methyl reorientations and subtle
                      conformational changes of the molecule are intertwined.
                      Indeed, by analyzing the quasi elastic signal of the neutron
                      data, we were able to show a unique and complex motional
                      flexibility in form II, reflected by a coupling between the
                      methyl and the phenyl reorientation. This is associated with
                      a higher energy barrier of the methyl rotation and a lower
                      Gibbs free energy when compared to form I. We put forward
                      the idea that correlating solubility and molecular
                      flexibility, through the relation between pKa and methyl
                      rotation activation energy, might bring new insights to
                      understanding and predicting drug bioavailability.},
      cin          = {ICS-1 / Neutronenstreuung ; JCNS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-1-20110106 / I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {451 - Soft Matter Composites (POF2-451) / 54G - JCNS
                      (POF2-54G24)},
      pid          = {G:(DE-HGF)POF2-451 / G:(DE-HGF)POF2-54G24},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000332348600036},
      doi          = {10.1021/mp400707m},
      url          = {https://juser.fz-juelich.de/record/201731},
}