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A simple method for the characterization of OHO-hydrogen bonds by H-1-solid state NMR spectroscopy

Emmler, T. and Gieschler, S. and Limbach, H. H. and Buntkowsky, G. :
A simple method for the characterization of OHO-hydrogen bonds by H-1-solid state NMR spectroscopy.
[Online-Edition: <Go to ISI>://WOS:000222982200005]
In: Journal of Molecular Structure, 700 (1-3) pp. 29-38.
[Article] , (2004)

Official URL: <Go to ISI>://WOS:000222982200005

Abstract

A set of OHO hydrogen bonded systems with known neutron diffraction structure has been studied by fast H-1-MAS echo spectroscopy. It is shown that the application of a simple rotor synchronized echo sequence combined with fast MAS allows a faithful determination of the chemical shift of the proton in the hydrogen bond. Employing the empirical valence bond order model, the experimental H-1 chemical shifts of the hydrogen bonded protons are correlated to the hydrogen bond geometries. The resulting correlation between the proton chemical shift and the deviation of the proton from the center of the hydrogen bond covers a broad range of substances. Deviations from the correlation curve, which are observed in certain systems with strong hydrogen bonds, are explained in terms of proton tautomerism or delocalization in low-barrier hydrogen bonds. These deviations are a highly diagnostic tool to select potential candidates for further experimental and theoretical studies. Thus, the combination of the H-1-MAS echo sequence with the correlation curve yields a simple and versatile tool for the structural analysis of OHO hydrogen bonds. (C) 2004 Elsevier B.V. All rights reserved.

Item Type: Article
Erschienen: 2004
Creators: Emmler, T. and Gieschler, S. and Limbach, H. H. and Buntkowsky, G.
Title: A simple method for the characterization of OHO-hydrogen bonds by H-1-solid state NMR spectroscopy
Language: German
Abstract:

A set of OHO hydrogen bonded systems with known neutron diffraction structure has been studied by fast H-1-MAS echo spectroscopy. It is shown that the application of a simple rotor synchronized echo sequence combined with fast MAS allows a faithful determination of the chemical shift of the proton in the hydrogen bond. Employing the empirical valence bond order model, the experimental H-1 chemical shifts of the hydrogen bonded protons are correlated to the hydrogen bond geometries. The resulting correlation between the proton chemical shift and the deviation of the proton from the center of the hydrogen bond covers a broad range of substances. Deviations from the correlation curve, which are observed in certain systems with strong hydrogen bonds, are explained in terms of proton tautomerism or delocalization in low-barrier hydrogen bonds. These deviations are a highly diagnostic tool to select potential candidates for further experimental and theoretical studies. Thus, the combination of the H-1-MAS echo sequence with the correlation curve yields a simple and versatile tool for the structural analysis of OHO hydrogen bonds. (C) 2004 Elsevier B.V. All rights reserved.

Journal or Publication Title: Journal of Molecular Structure
Volume: 700
Number: 1-3
Uncontrolled Keywords: h-1-mas hydrogen bonds oho hydrogen bond correlation nuclear-magnetic-resonance multiple-pulse spectroscopy acid-base complexes low-temperature nmr solid-state high-resolution chemical-shift h bond combined rotation proton-transfer
Divisions: 07 Fachbereich Chemie > Physical Chemistry
07 Fachbereich Chemie
Date Deposited: 27 Oct 2014 20:39
Official URL: <Go to ISI>://WOS:000222982200005
Additional Information:

Sp. Iss. SI 842DC Times Cited:39 Cited References Count:44

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