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Probing crystal packing of uniformly C-13-enriched powder samples using homonuclear dipolar coupling measurements

Giulia Mollica 1 Myriam Dekhil Fabio Ziarelli 2 Pierre Thureau 1 Stéphane Viel 1
1 ICR - Institut de Chimie Radicalaire
2 AMU SPEC - Spectropôle - Aix Marseille Université
Abstract : The relationship between the crystal packing of powder samples and long-range C-13-C-13 homonuclear dipolar couplings is presented and illustrated for the case of uniformly C-13-enriched L-alanine and r histidine HCI center dot H2O. Dipolar coupling measurement is based on the partial reintroduction of dipolar interactions by spinning the sample slightly off-magic-angle, while the coupling of interest for a given spin pair is isolated with a frequency-selective pulse. A cost function is used to correlate the so-derived dipolar couplings to trial crystal structures of the samples under study. This procedure allowed for the investigation of the L-alanine space group and r histidine HCl center dot H2O space group and unit-cell parameters. (C) 2014 Elsevier Inc. All rights reserved.
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https://hal-amu.archives-ouvertes.fr/hal-01460641
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Submitted on : Tuesday, February 7, 2017 - 5:36:20 PM
Last modification on : Wednesday, March 7, 2018 - 9:34:02 AM

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Giulia Mollica, Myriam Dekhil, Fabio Ziarelli, Pierre Thureau, Stéphane Viel. Probing crystal packing of uniformly C-13-enriched powder samples using homonuclear dipolar coupling measurements. Solid State Nuclear Magnetic Resonance, Elsevier, 2015, 65, pp.114--121. ⟨10.1016/j.ssnmr.2014.12.003⟩. ⟨hal-01460641⟩

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