NDLI: Combining insights from solid-state NMR and first principles calculation: applications to the <sup>19</sup>F NMR of octafluoronaphthalene

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Physical Chemistry Chemical Physics Vol - 9 Issue - 9

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

Content Provider	Royal Society of Chemistry (RSC)
Author	Jochym, Dominik Keal, Thomas W. Clark, Stewart J. Tozer, David J. Hodgkinson, Paul Robbins, Andrew J. Ng, William T. K.
Copyright Year	2007
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.
Starting Page	2389
Ending Page	2396
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	19
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b701291h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Computational chemistry Solid-state nuclear magnetic resonance Anisotropy ABMS Density functional theory Nuclear magnetic resonance Magnetic susceptibility
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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