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Issue 19, 2007
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Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

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Abstract

Advances in solid-state NMR methodology and computational chemistry are applied to the 19F NMR of solid octafluoronaphthalene. It is demonstrated experimentally, and confirmed by density functional theory (DFT) calculations, that the spectral resolution in the magic-angle spinning spectrum is limited by the anisotropy of the bulk magnetic susceptibility (ABMS). This leads to the unusual observation that the resolution improves as the sample is diluted. DFT calculations provide assignments of each of the peaks in the 19F spectrum, but the predictions are close to the limits of accuracy and correlation information from 2-D NMR is invaluable in confirming the assignments. The effects of non-Gaussian lineshapes on the use of 2-D NMR for mapping correlations of spectral frequencies (e.g. due to the ABMS) are also discussed.

Graphical abstract: Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

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Article information


Submitted
29 Jan 2007
Accepted
05 Mar 2007
First published
27 Mar 2007

Phys. Chem. Chem. Phys., 2007,9, 2389-2396
Article type
Paper

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

A. J. Robbins, W. T. K. Ng, D. Jochym, T. W. Keal, S. J. Clark, D. J. Tozer and P. Hodgkinson, Phys. Chem. Chem. Phys., 2007, 9, 2389
DOI: 10.1039/B701291H

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