1H line width dependence on MAS speed in solid state NMR – comparison of experiment and simulation
1H line width dependence on MAS speed in solid state NMR – comparison of experiment and simulation
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 β-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.
H solid-state NMR, Fokker-Plank approach, High-speed MAS, MAS line widths, Spinach simulation
32-39
Sternberg, Ulrich
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Witter, Raiker
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Kuprov, Ilya
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Lamley, Jonathan M.
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Oss, Andres
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Lewandowski, Józef R.
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Samoson, Ago
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1 June 2018
Sternberg, Ulrich
701cb2f6-79d5-4eed-834c-7ecc62faceb5
Witter, Raiker
333851b8-fe44-48d2-9cce-aa8a7ea255bc
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Lamley, Jonathan M.
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Oss, Andres
204ad343-4f7e-4e31-a8bb-e00b1c0a1ceb
Lewandowski, Józef R.
d630a89e-a9c0-4815-9ef4-012c25526e29
Samoson, Ago
c8daca67-f4cf-46e1-99c3-fbb24c98d96b
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, .
(doi: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 β-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.
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Accepted/In Press date: 6 April 2018
e-pub ahead of print date: 7 April 2018
Published date: 1 June 2018
Keywords:
H solid-state NMR, Fokker-Plank approach, High-speed MAS, MAS line widths, Spinach simulation
Identifiers
Local EPrints ID: 420165
URI: http://eprints.soton.ac.uk/id/eprint/420165
ISSN: 1090-7807
PURE UUID: 9840fb75-951a-4816-8b7e-d0e6f175342c
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Date deposited: 30 Apr 2018 16:30
Last modified: 18 Mar 2024 03:22
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Contributors
Author:
Ulrich Sternberg
Author:
Raiker Witter
Author:
Jonathan M. Lamley
Author:
Andres Oss
Author:
Józef R. Lewandowski
Author:
Ago Samoson
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