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Nuclear spin diffusion under fast magic-angle spinning in solid-state NMR
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Tatman, Ben P., Franks, W. Trent, Brown, Steven P. and Lewandowski, Józef R. (2023) Nuclear spin diffusion under fast magic-angle spinning in solid-state NMR. The Journal of Chemical Physics, 158 (18). 184201 . doi:10.1063/5.0142201 ISSN 0021-9606.
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184201_1_5.0142201.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (7Mb) | Preview |
Official URL: http://doi.org/10.1063/5.0142201
Abstract
Solid-state nuclear spin diffusion is the coherent and reversible process through which spin order is transferred via dipolar couplings. With the recent increases in magic-angle spinning (MAS) frequencies and magnetic fields becoming routinely applied in solid-state nuclear magnetic resonance, understanding how the increased 1H resolution obtained affects spin diffusion is necessary for interpretation of several common experiments. To investigate the coherent contributions to spin diffusion with fast MAS, we have developed a low-order correlation in Liouville space model based on the work of Dumez et al. (J. Chem. Phys. 33, 224501, 2010). Specifically, we introduce a new method for basis set selection, which accounts for the resonance-offset dependence at fast MAS. Furthermore, we consider the necessity of including chemical shift, both isotropic and anisotropic, in the modeling of spin diffusion. Using this model, we explore how different experimental factors change the nature of spin diffusion. Then, we show case studies to exemplify the issues that arise in using spin diffusion techniques at fast spinning. We show that the efficiency of polarization transfer via spin diffusion occurring within a deuterated and 100% back-exchanged protein sample at 60 kHz MAS is almost entirely dependent on resonance offset. We additionally identify temperature-dependent magnetization transfer in beta-aspartyl L-alanine, which could be explained by the influence of an incoherent relaxation-based nuclear Overhauser effect.
Item Type: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Nuclear spin, Nuclear magnetic resonance | ||||||||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||||||||||||
Publisher: | American Institute of Physics | ||||||||||||||||||
ISSN: | 0021-9606 | ||||||||||||||||||
Official Date: | 12 May 2023 | ||||||||||||||||||
Dates: |
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Volume: | 158 | ||||||||||||||||||
Number: | 18 | ||||||||||||||||||
Article Number: | 184201 | ||||||||||||||||||
DOI: | 10.1063/5.0142201 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Date of first compliant deposit: | 16 May 2023 | ||||||||||||||||||
Date of first compliant Open Access: | 17 May 2023 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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