Journal Article

PreJuSER-32820

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The vibrational spectra of metabolites of methabenzthiazuron: 2-amino-benzothiazole and 2-(methylamino)benzothiazole

Koglin, E.FZJ* ; Witte, E. G.FZJ* ; Meier, R.

2003
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/S0924-2031(03)00093-6

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.

Keyword(s): J ; 2-amino-benzothiazole (auto) ; 2-(Methylamino)benzothiazole (auto) ; Fr-IR (auto) ; FT-raman (auto) ; density functional theory (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Agrosphäre (ICG-IV)

Research Program(s):

1. Chemie und Dynamik der Geo-Biosphäre (U01)

Appears in the scientific report 2003

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