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@ARTICLE{Meier:411,
      author       = {Meier, R. J. and Koglin, E.},
      title        = {{O}n the problem of theoretical evaluation of the
                      rotational barrier in aromatics with adjacent conjugated
                      group : benzaldehyde and {N}-methylbenzamide},
      journal      = {Chemical physics letters},
      volume       = {353},
      issn         = {0009-2614},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PreJuSER-411},
      pages        = {239 - 243},
      year         = {2002},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The rotational barrier in benzaldehyde was evaluated using
                      DFT methods and CCSD. Compared to experimental values, the
                      calculated values are typically a factor 2 too high.
                      Evidence is provided this also applies to N-methylbenzamide.
                      The results once more suggest that molecules comprising a
                      benzene ring with a pi-conjugated substituent form a special
                      problem with respect to calculation of the rotational
                      barrier around the C(sp2)-C(aryl) bond. It must be concluded
                      that current DFT functionals cannot properly handle such
                      barriers. Conversely, successfully describing these
                      rotational barriers may be an appropriate and stringent test
                      for new functionals. (C) 2002 Published by Elsevier Science
                      B.V.},
      keywords     = {J (WoSType)},
      cin          = {ICG-IV},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB50},
      pnm          = {Chemie und Dynamik der Geo-Biosphäre},
      pid          = {G:(DE-Juel1)FUEK257},
      shelfmark    = {Chemistry, Physical / Physics, Atomic, Molecular $\&$
                      Chemical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000174012800008},
      doi          = {10.1016/S0009-2614(02)00032-5},
      url          = {https://juser.fz-juelich.de/record/411},
}