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$^{1}$H line width dependence on MAS speed in solid state NMR – Comparison of experiment and simulation

Sternberg, Ulrich 1; Witter, Raiker 2; Kuprov, Ilya; Lamley, Jonathan M.; Oss, Andres; Lewandowski, Józef R.; Samoson, Ago
1 Karlsruher Institut für Technologie (KIT)
2 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)


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 $^{1}$H-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.

Verlagsausgabe §
DOI: 10.5445/IR/1000091003
Veröffentlicht am 13.02.2019
DOI: 10.1016/j.jmr.2018.04.003
Zitationen: 65
Web of Science
Zitationen: 59
Zitationen: 73
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Organische Chemie (IOC)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 06.2018
Sprache Englisch
Identifikator ISSN: 1090-7807
KITopen-ID: 1000091003
HGF-Programm 43.21.04 (POF III, LK 01) Molecular Engineering
Erschienen in Journal of magnetic resonance
Verlag Elsevier
Band 291
Seiten 32–39
Schlagwörter 1H solid-state NMR, High-speed MAS, MAS line widths, Spinach simulation, Fokker-Plank approach
Nachgewiesen in Dimensions
Web of Science
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