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

Robbins, A.J.; Ng, W.T.K.; Jochym, D.; Keal, T.W.; Clark, S.J.; Tozer, D.J.; Hodgkinson, P.

Authors

A.J. Robbins

W.T.K. Ng

D. Jochym

T.W. Keal

D.J. Tozer



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.

Citation

Robbins, A., Ng, W., Jochym, D., Keal, T., Clark, S., Tozer, D., & Hodgkinson, P. (2007). Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene. Physical Chemistry Chemical Physics, 9(19), 2389-2396. https://doi.org/10.1039/b701291h

Journal Article Type Article
Publication Date Jan 1, 2007
Deposit Date Sep 21, 2007
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 9
Issue 19
Pages 2389-2396
DOI https://doi.org/10.1039/b701291h


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