High-resolution 1H, 2H, and 13C solid-state NMR of dimethylmalonic acid. 
Detection of a new mode of hydrogen motion

Scheubel, W.; Zimmermann, Herbert; Haeberlen, Ulrich

doi:10.1016/0022-2364(88)90237-5

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High-resolution 1H, 2H, and 13C solid-state NMR of dimethylmalonic acid. Detection of a new mode of hydrogen motion

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Zimmermann, Herbert
Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society;
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;
Zimmermann Group, Max Planck Institute for Medical Research, Max Planck Society;
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Haeberlen, Ulrich
Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Scheubel, W., Zimmermann, H., & Haeberlen, U. (1988). High-resolution 1H, 2H, and 13C solid-state NMR of dimethylmalonic acid. Detection of a new mode of hydrogen motion. Journal of Magnetic Resonance, 80(3), 401-416. doi:10.1016/0022-2364(88)90237-5.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-AE3B-D

Abstract

The proton and carbon shielding and the carboxyl deuteron quadrupole coupling tensors were measured in single crystals of dimethylmalonic acid. For the first time sufficient resolution has been achieved in solid-state multiple-pulse proton NMR to allow tracing out a methyl group proton shielding tensor. Its anisotropy is only 1.6 ppm. At room temperature only half as many carboxyl proton and deuteron resonances are observed as crystal symmetry predicts. This is the consequence of a novel hydrogen exchange process within dimeric units, -COOH-HOOC-. Lineshape analysis of deuteron spectra yields the temperature dependence of the rate k of the exchange process. Its activation energy is 66 kJ/mol; k(T = 281 K) = 5 × 104, s−1. A flip of the whole dimeric unit followed by a rapid concerted jump of the hydrogens along strongly asymmetric hydrogen bonds is thought to be the most plausible sequence of events. This hypothesis might be subjected to a test by 17O NMR.