Hauptseite > Publikationsdatenbank > Combining (15)N-CP/MAS NMR and quantum chemistry to reveal the occurrence of proton transfer: The case of the aminobenzothiazole/carboxylic acid adduct > print

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005     20200702121612.0
024 7 _ |2 DOI
|a 10.1016/j.geoderma.2010.10.007
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041 _ _ |a eng
082 _ _ |a 550
084 _ _ |2 WoS
|a Soil Science
100 1 _ |a Lewandowski, H.
|b 0
|u FZJ
|0 P:(DE-Juel1)129496
245 _ _ |a Combining (15)N-CP/MAS NMR and quantum chemistry to reveal the occurrence of proton transfer: The case of the aminobenzothiazole/carboxylic acid adduct
260 _ _ |a Amsterdam [u.a.]
|b Elsevier Science
|c 2011
300 _ _ |a 4 - 12
336 7 _ |a Journal Article
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440 _ 0 |a Geoderma
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|v 169
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520 _ _ |a 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.
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653 2 0 |2 Author
|a NMR
653 2 0 |2 Author
|a Quantum chemistry
653 2 0 |2 Author
|a Density functional theory
653 2 0 |2 Author
|a Proton transfer
653 2 0 |2 Author
|a Pesticide
653 2 0 |2 Author
|a Humic acid
700 1 _ |a Berns, A.E.
|b 1
|u FZJ
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700 1 _ |a Philipp, H.
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700 1 _ |a Klumpp, E.
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|0 P:(DE-Juel1)129484
700 1 _ |a Vereecken, H.
|b 4
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|0 P:(DE-Juel1)129549
700 1 _ |a Meier, R.J.
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773 _ _ |a 10.1016/j.geoderma.2010.10.007
|g Vol. 169, p. 4 - 12
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|t Geoderma
|v 169
|y 2011
|x 0016-7061
856 7 _ |u http://dx.doi.org/10.1016/j.geoderma.2010.10.007
909 C O |o oai:juser.fz-juelich.de:17938
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