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@ARTICLE{Rok:858950,
      author       = {Rok, M. and Bator, G. and Sawka-Dobrowolska, W. and Durlak,
                      P. and Moskwa, M. and Medycki, W. and Sobczyk, L. and
                      Zamponi, M.},
      title        = {{C}rystal structural analysis of methyl-substituted
                      pyrazines with anilic acids: a combined diffraction,
                      inelastic neutron scattering, 1 {H}-{NMR} study and
                      theoretical approach},
      journal      = {CrystEngComm},
      volume       = {20},
      number       = {14},
      issn         = {1466-8033},
      address      = {London},
      publisher    = {RSC},
      reportid     = {FZJ-2018-07776},
      pages        = {2016 - 2028},
      year         = {2018},
      abstract     = {The crystal and molecular structures of (1)
                      2-methylpyrazine (2MP) with
                      2,5-dichloro-3,6-dihydroxy-p-quinone (chloranilic acid,
                      CLA), (2) 2-methylpyrazine (2MP) with
                      2,5-dibromo-3,6-dihydroxy-p-quinone (bromanilic acid, BRA),
                      (3) 2,3,5-trimethylpyrazine (TrMP) with
                      2,5-dichloro-3,6-dihydroxy-p-quinone (chloranilic acid,
                      CLA), and (4) 2,3,5-trimethylpyrazine (TrMP) with
                      2,5-dibromo-3,6-dihydroxy-p-quinone (bromanilic acid, BRA)
                      were analyzed in terms of the number of independent methyl
                      groups in their crystal structure. The inelastic neutron
                      back-scattering spectra at low temperature (4–40 K) were
                      discussed in terms of methyl group tunnelling. The INS
                      spectra were compared with the temperature dependence of the
                      1H-NMR spin–lattice relaxation time, particularly at low
                      temperatures, where CH3 tunnelling is postulated. The
                      infrared and Raman spectra at room temperature were recorded
                      for all complexes under investigation. Furthermore, the
                      vibrational spectra were discussed in terms of the structure
                      of molecules and their interactions. The structural phase
                      transition of the TrMP·CLA complex at 171/175 K
                      (cooling/heating) was characterized by DSC and
                      single-crystal X-ray diffraction. Full-geometry optimization
                      was carried out in the solid state in order to obtain the
                      minimum structures and bonding properties. The results are
                      in very good agreement with the experimental data. The
                      infrared spectrum in the harmonic approximation was
                      calculated and a comparative vibrational analysis was
                      performed. CRYSTAL09 vibrational results appear to be in
                      good agreement with the experimental results},
      cin          = {JCNS-FRM-II / JCNS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {6G15 - FRM II / MLZ (POF3-6G15) / 6G4 - Jülich Centre for
                      Neutron Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-6G15 / G:(DE-HGF)POF3-6G4},
      experiment   = {EXP:(DE-MLZ)SPHERES-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000435950800013},
      doi          = {10.1039/C8CE00040A},
      url          = {https://juser.fz-juelich.de/record/858950},
}