Journal Article

PreJuSER-17938

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Combining (15)N-CP/MAS NMR and quantum chemistry to reveal the occurrence of proton transfer: The case of the aminobenzothiazole/carboxylic acid adduct

Lewandowski, H.FZJ* ; Berns, A. E.FZJ* ; Philipp, H.FZJ* ; Klumpp, E.FZJ* ; Vereecken, H.FZJ* ; Meier, R. J.FZJ*

2011
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.geoderma.2010.10.007

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.

Keyword(s): J ; NMR (auto) ; Quantum chemistry (auto) ; Density functional theory (auto) ; Proton transfer (auto) ; Pesticide (auto) ; Humic acid (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Agrosphäre (IBG-3)

Research Program(s):

1. Terrestrische Umwelt (P24)

Appears in the scientific report 2011

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