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Determination of the chemical shift tensor anisotropy and asymmetry of strongly dipolar coupled protons under fast MAS

Highlights

  • A CSA recoupling sequence is presented that is sensitive to the sign of the anisotropy as well as the asymmetry.
  • Scaling factors for homonuclear dipolar terms are zeroed.
  • The sequence can be applied to strongly dipolar coupled protons.

Abstract

Orientationally-dependent interactions such as dipolar coupling, quadrupolar coupling, and chemical shift anisotropy (CSA) contain a wealth of spatial information that can be used to elucidate molecular conformations and dynamics. To determine the sign of the chemical shift tensor anisotropy parameter (δaniso), both the |m| ​= ​1 and |m| ​= ​2 components of the CSA need to be symmetry allowed, while the recoupling of the |m| ​= ​1 term is accompanied with the reintroduction of homonuclear dipolar coupling components. Therefore, previously suggested sequences which solely recouple the |m| ​= ​2 term cannot determine the sign a 1H's δaniso in a densely-coupled network. In this study, we demonstrate the CSA recoupling of strongly dipolar coupled 1H spins using the Cnn/1(9003601805400360180900) sequence. This pulse scheme recouples both the |m| ​= ​1 and |m| ​= ​2 CSA terms but the scaling factors for the homonuclear dipolar coupling terms are zeroed. Consequently, the sequence is sensitive to the sign of δaniso but is not influenced by homonuclear dipolar interactions.

Click Link to View Article: https://doi.org/10.1016/j.ssnmr.2021.101743

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