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@ARTICLE{Koglin:32820,
      author       = {Koglin, E. and Witte, E. G. and Meier, R.},
      title        = {{T}he vibrational spectra of metabolites of
                      methabenzthiazuron: 2-amino-benzothiazole and
                      2-(methylamino)benzothiazole},
      journal      = {Vibrational spectroscopy},
      volume       = {33},
      issn         = {0924-2031},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-32820},
      pages        = {49 - 61},
      year         = {2003},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The interaction of metabolites such as
                      2-amino-benzothiazole (ABT) and 2-(methylamino)benzothiazole
                      (MABT), originating from pesticides, is of significant
                      importance with respect to the development of our ecosystem.
                      The study of such complex systems requires the use of
                      multiple analytical techniques. In order to enable such an
                      approach, the relevant part of the vibrational spectra of
                      ABT and MABT are interpreted using quantum mechanically
                      calculated vibrational frequencies and intensities. The
                      B3LYP and BLYP DFT methods were employed, using 6-31G(d, p)
                      and aug-cc-pVDZ basis sets. Using the shifts induced by C-13
                      substitution of one of the carbon atoms in ABT and MABT, the
                      major spectral lines in the fingerprint spectral region were
                      assigned. (C) 2003 Published by Elsevier 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, Analytical / Chemistry, Physical / Spectroscopy},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000187359900006},
      doi          = {10.1016/S0924-2031(03)00093-6},
      url          = {https://juser.fz-juelich.de/record/32820},
}