Quantification of homonuclear dipolar coupling networks from magic-angle spinning 1H NMR

Abstract

Numerical simulations of magic-angle spinning (MAS) spectra of dipolar-coupled nuclear spins have been used to assess different approaches to the quantification of dipolar couplings from 1 H solid-state NMR. Exploiting the translational symmetry of periodic spin systems allows extended networks with `realistic' numbers of spins to be considered. The experimentally accessible parameter is shown to be the root-sum-square of the dipolar couplings to a given spin. The effectiveness of either fitting the resulting spinning sideband spectra to small spin system models, or using analyses based on moment expansions, has been examined. Fitting of the spinning sideband pattern is found to be considerably more robust with respect to experimental noise than frequency domain moment analysis. The influence of the MAS rate and system geometry on robustness of the quantification is analysed and discussed.