TY  - JOUR
AU  - Lewandowski, H.
AU  - Berns, A.E.
AU  - Philipp, H.
AU  - Klumpp, E.
AU  - Vereecken, H.
AU  - Meier, R.J.
TI  - Combining (15)N-CP/MAS NMR and quantum chemistry to reveal the occurrence of proton transfer: The case of the aminobenzothiazole/carboxylic acid adduct
JO  - Geoderma
VL  - 169
SN  - 0016-7061
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - PreJuSER-17938
SP  - 4 - 12
PY  - 2011
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000298893500002
DO  - DOI:10.1016/j.geoderma.2010.10.007
UR  - https://juser.fz-juelich.de/record/17938
ER  -