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@ARTICLE{Lewandowski:17938,
      author       = {Lewandowski, H. and Berns, A.E. and Philipp, H. and Klumpp,
                      E. and Vereecken, H. and Meier, R.J.},
      title        = {{C}ombining (15){N}-{CP}/{MAS} {NMR} and quantum chemistry
                      to reveal the occurrence of proton transfer: {T}he case of
                      the aminobenzothiazole/carboxylic acid adduct},
      journal      = {Geoderma},
      volume       = {169},
      issn         = {0016-7061},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-17938},
      pages        = {4 - 12},
      year         = {2011},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The binding of the pesticide metabolite aminobenzothiazole
                      (ABT) to a model humic acid was studied. It is shown that,
                      by comparing quantum chemically calculated and experimental
                      N-15 NMR chemical shifts, proton transfer occurs in
                      complexes of ABT with aminobenzoic acid (AB) and thiophene
                      carboxylic acid (TC). For extended structures, i.e. the
                      crystalline form of AB-ABT and TC-ABT, only in the latter
                      proton transfer is observed, in agreement with previously
                      reported analysis based on IR spectroscopy. Thus it is
                      concluded that in the bimolecular complexes as model systems
                      for structures found in humic substance, here specifically
                      AB-ABT, proton transfer may be different as compared to the
                      crystalline state. Moreover, it was shown that combining
                      experimental NMR work and quantum chemical calculations can
                      reveal the presence of proton transfer. (C) 2010 Elsevier
                      B.V. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {IBG-3},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IBG-3-20101118},
      pnm          = {Terrestrische Umwelt},
      pid          = {G:(DE-Juel1)FUEK407},
      shelfmark    = {Soil Science},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000298893500002},
      doi          = {10.1016/j.geoderma.2010.10.007},
      url          = {https://juser.fz-juelich.de/record/17938},
}