TY  - JOUR
AU  - Koglin, E.
AU  - Witte, E. G.
AU  - Meier, R.
TI  - The vibrational spectra of metabolites of methabenzthiazuron: 2-amino-benzothiazole and 2-(methylamino)benzothiazole
JO  - Vibrational spectroscopy
VL  - 33
SN  - 0924-2031
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - PreJuSER-32820
SP  - 49 - 61
PY  - 2003
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000187359900006
DO  - DOI:10.1016/S0924-2031(03)00093-6
UR  - https://juser.fz-juelich.de/record/32820
ER  -