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Quantitative structure parameters from the NMR spectroscopy of quadrupolar nuclei

TitleQuantitative structure parameters from the NMR spectroscopy of quadrupolar nuclei
Publication TypeJournal Article
Year of Publication2016
AuthorsPerras, FA
JournalPure and Applied Chemistry
Volume88
Pagination95-111
Date Published02
Type of ArticleArticle
ISBN Number0033-4545
Accession NumberWOS:000370170200010
Keywordsangle-spinning spectra, chemical-shift tensors, couplings, crystal structure refinements, dipolar coupling, double-resonance, double-rotation nmr, echo, estimating internuclear distances, International Award for Young Chemists, IUPAC-SOLVAY, J coupling, j-resolved nmr, magnetic-resonance, NMR crystallography, NMR spectroscopy, quadrupolar nuclei, residual dipolar, resolution heteronuclear correlation, solid-state nmr
Abstract

upoles, enabling the measurement of internuclear distances and connectivities. Two-dimensional J-resolved-type experiments are then presented for the measurement of dipolar and J coupling, between spin1/ 2 and quadrupolar nuclei as well as in pairs of quadrupolar nuclei. Select examples utilizing these techniques for the extraction of structural information are given. Techniques are then described that enable the fine refinement of crystalline structures using solely the electric field gradient tensor, measured using NMR, as a constraint. These approaches enable the solution of crystal structures, from polycrystalline compounds, that are of comparable quality to those solved using single-crystal diffraction.

DOI10.1515/pac-2015-0801
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