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@ARTICLE{Koglin:43064,
      author       = {Koglin, E. and Witte, E. G. and Willbold, S. and Meier, R.
                      J.},
      title        = {{E}valuation of ab initio methods for the calculation of
                      13{C} {NMR} shifts of metabolites of methabenzthiaruzon},
      journal      = {Journal of molecular structure / Theochem},
      volume       = {712},
      issn         = {0166-1280},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PreJuSER-43064},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We have evaluated quantum chemical methods for the
                      calculation of C-13 NMR chemical shifts in
                      2-aminobenzothiazole (ABT), 2-(methylamino)benzothiazole
                      (MABT) and the reaction product from ABT with benzoic acid,
                      important species in a variety of applications. While using
                      the BLYP DFT method, the GIAO and CSGT methods to compute
                      chemical shifts performed very similar for all three
                      molecules, whereas the LORG methods seem to lead to a
                      discrepancy. PW91 performs similarly, while MP2 leads to
                      unsatisfactory results. The empirical ACD program yields
                      very good absolute values for the NMR shifts compared to the
                      ab initio calculated results, but gives a significant error
                      for one of the carbons in the adduct studied. As a
                      consequence, the well-performing quantum methods are
                      preferred for unambiguous and correct assignment. (C) 2004
                      Elsevier B.V. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {ZCH / ICG-IV},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ZCH-20090406 / I:(DE-Juel1)VDB50},
      pnm          = {Chemie und Dynamik der Geo-Biosphäre},
      pid          = {G:(DE-Juel1)FUEK257},
      shelfmark    = {Chemistry, Physical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000226393300029},
      doi          = {10.1016/j.theochem.2004.10.027},
      url          = {https://juser.fz-juelich.de/record/43064},
}