This title appears in the Scientific Report :
2003
Please use the identifier:
http://dx.doi.org/10.1016/S0924-2031(03)00093-6 in citations.
The vibrational spectra of metabolites of methabenzthiazuron: 2-amino-benzothiazole and 2-(methylamino)benzothiazole
The vibrational spectra of metabolites of methabenzthiazuron: 2-amino-benzothiazole and 2-(methylamino)benzothiazole
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...
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Personal Name(s): | Koglin, E. |
---|---|
Witte, E. G. / Meier, R. | |
Contributing Institute: |
Agrosphäre; ICG-IV |
Published in: | Vibrational spectroscopy, 33 (2003) S. 49 - 61 |
Imprint: |
Amsterdam [u.a.]
Elsevier Science
2003
|
Physical Description: |
49 - 61 |
DOI: |
10.1016/S0924-2031(03)00093-6 |
Document Type: |
Journal Article |
Research Program: |
Chemie und Dynamik der Geo-Biosphäre |
Series Title: |
Vibrational Spectroscopy
33 |
Subject (ZB): | |
Publikationsportal JuSER |
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. |