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000017938 084__ $$2WoS$$aSoil Science
000017938 1001_ $$0P:(DE-Juel1)129496$$aLewandowski, H.$$b0$$uFZJ
000017938 245__ $$aCombining (15)N-CP/MAS NMR and quantum chemistry to reveal the occurrence of proton transfer: The case of the aminobenzothiazole/carboxylic acid adduct
000017938 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2011
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000017938 520__ $$aThe binding of the pesticide metabolite aminobenzothiazole (ABT) to a model humic acid was studied. It is shown that, by comparing quantum chemically calculated and experimental N-15 NMR chemical shifts, proton transfer occurs in complexes of ABT with aminobenzoic acid (AB) and thiophene carboxylic acid (TC). For extended structures, i.e. the crystalline form of AB-ABT and TC-ABT, only in the latter proton transfer is observed, in agreement with previously reported analysis based on IR spectroscopy. Thus it is concluded that in the bimolecular complexes as model systems for structures found in humic substance, here specifically AB-ABT, proton transfer may be different as compared to the crystalline state. Moreover, it was shown that combining experimental NMR work and quantum chemical calculations can reveal the presence of proton transfer. (C) 2010 Elsevier B.V. All rights reserved.
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000017938 65320 $$2Author$$aNMR
000017938 65320 $$2Author$$aQuantum chemistry
000017938 65320 $$2Author$$aDensity functional theory
000017938 65320 $$2Author$$aProton transfer
000017938 65320 $$2Author$$aPesticide
000017938 65320 $$2Author$$aHumic acid
000017938 7001_ $$0P:(DE-Juel1)129438$$aBerns, A.E.$$b1$$uFZJ
000017938 7001_ $$0P:(DE-Juel1)VDB2349$$aPhilipp, H.$$b2$$uFZJ
000017938 7001_ $$0P:(DE-Juel1)129484$$aKlumpp, E.$$b3$$uFZJ
000017938 7001_ $$0P:(DE-Juel1)129549$$aVereecken, H.$$b4$$uFZJ
000017938 7001_ $$0P:(DE-Juel1)VDB78003$$aMeier, R.J.$$b5$$uFZJ
000017938 773__ $$0PERI:(DE-600)2001729-7$$a10.1016/j.geoderma.2010.10.007$$gVol. 169, p. 4 - 12$$p4 - 12$$q169<4 - 12$$tGeoderma$$v169$$x0016-7061$$y2011
000017938 8567_ $$uhttp://dx.doi.org/10.1016/j.geoderma.2010.10.007
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