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1H line width dependence on MAS speed in solid state NMR – comparison of experiment and simulation
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Sternberg, Ulrich, Witter, Raiker, Kuprov, Ilya, Lamley, Jonathan M., Oss, Andres, Lewandowski, Józef R. and Samoson, Ago (2018) 1H line width dependence on MAS speed in solid state NMR – comparison of experiment and simulation. Journal of Magnetic Resonance, 291 . pp. 32-39. doi:10.1016/j.jmr.2018.04.003 ISSN 1090-7807.
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WRAP-1-H-line-width-dependence-speed-solid-state-experiment-Lamley-2018.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (2761Kb) | Preview |
Official URL: https://doi.org/10.1016/j.jmr.2018.04.003
Abstract
Recent developments in magic angle spinning (MAS) technology permit spinning frequencies of >= 100 kHz. We examine the effect of such fast MAS rates upon nuclear magnetic resonance proton line widths in the multi-spin system of b-Asp-Ala crystal. We perform powder pattern simulations employing Fokker-Plank approach with periodic boundary conditions and 1H-chemical shift tensors calculated using the bond polarization theory. The theoretical predictions mirror well the experimental results. Both approaches demonstrate that homogeneous broadening has a linear-quadratic dependency on the inverse of the MAS spinning frequency and that, at the faster end of the spinning frequencies, the residual spectral line broadening becomes dominated by chemical shift distributions and susceptibility effects even for crystalline systems.
| Item Type: | Journal Article | ||||||||||||||||||||||||
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| Subjects: | Q Science > QD Chemistry | ||||||||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Solid state chemistry., Nuclear magnetic resonance spectroscopy., Chemistry, Inorganic., Solids -- Spectra. | ||||||||||||||||||||||||
| Journal or Publication Title: | Journal of Magnetic Resonance | ||||||||||||||||||||||||
| Publisher: | Academic Press | ||||||||||||||||||||||||
| ISSN: | 1090-7807 | ||||||||||||||||||||||||
| Official Date: | June 2018 | ||||||||||||||||||||||||
| Dates: |
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| Volume: | 291 | ||||||||||||||||||||||||
| Page Range: | pp. 32-39 | ||||||||||||||||||||||||
| DOI: | 10.1016/j.jmr.2018.04.003 | ||||||||||||||||||||||||
| Status: | Peer Reviewed | ||||||||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||
| Copyright Holders: | Lewandowski Józef R., Sternberg Ulrich, Witter Raiker, Kuprov Ilya, Lamley Jonathan M. , Oss Andres, Samoson Ago | ||||||||||||||||||||||||
| Date of first compliant deposit: | 18 April 2018 | ||||||||||||||||||||||||
| Date of first compliant Open Access: | 18 April 2018 | ||||||||||||||||||||||||
| RIOXX Funder/Project Grant: |
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