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Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR
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Tatton, Andrew S., Frantsuzov, Ilya, Brown, Steven P. and Hodgkinson, Paul (2012) Unexpected effects of third-order cross-terms in heteronuclear spin systems under simultaneous radio-frequency irradiation and magic-angle spinning NMR. The Journal of Chemical Physics, Vol. 136 (No. 8). 084503. doi:10.1063/1.3684879 ISSN 00219606.
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Official URL: http://dx.doi.org/10.1063/1.3684879
Abstract
We recently noted [R. K. Harris, P. Hodgkinson, V. Zorin, J.-N. Dumez, B. Elena, L. Emsley, E. Salager, and R. Stein, Magn. Reson. Chem. 48, S103 (2010)10.1002/mrc.2636] anomalous shifts in apparent 1H chemical shifts in experiments using 1H homonuclear decoupling sequences to acquire high-resolution 1H NMR spectra for organic solids under magic-angle spinning (MAS). Analogous effects were also observed in numerical simulations of model 13C,1H spin systems under homonuclear decoupling and involving large 13C,1H dipolar couplings. While the heteronuclear coupling is generally assumed to be efficiently suppressed by sample spinning at the magic angle, we show that under conditions typically used in solid-state NMR, there is a significant third-order cross-term from this coupling under the conditions of simultaneous MAS and homonuclear decoupling for spins directly bonded to 1H. This term, which is of the order of 100 Hz under typical conditions, explains the anomalous behaviour observed on both 1H and 13C spins, including the fast dephasing observed in 13C{1H} heteronuclear spin-echo experiments under 1H homonuclear decoupling. Strategies for minimising the impact of this effect are also discussed.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 00219606 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Vol. 136 | ||||
Number: | No. 8 | ||||
Page Range: | 084503 | ||||
DOI: | 10.1063/1.3684879 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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