Lineshape Fitting of Deuterium Magic Angle Spinning Spectra of Paramagnetic Compounds in Slow and Fast Limit Motion Regimes

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Abstract

Deuterium solid-state NMR spectra of paramagnetic compounds can be used to study metal−ligand geometry, spin couplings, and conformational dynamics. We report spinning sideband intensity simulations of temperature-dependent deuterium magic angle spinning spectra of paramagnetic complexes based upon straightforward application of the Herzfeld−Berger type routines. We adopt a point dipole description of the anisotropic hyperfine interaction and utilize an isotropic g̃ tensor. Despite these simplifications, we demonstrate that fine structure constants, including electron−nuclear dipolar coupling and mutual orientation of the dipolar and quadrupolar tensors, can be determined on the basis of the simulations within 0.5 Å and 20°, respectively. These simulations have sufficient sensitivity to detect the electron−nuclear dipolar couplings as weak as 5 kHz, which corresponds to the distance between the metal and the deuteron(s) of 3 Å for S = 1/2 or 6.5 Å for S = 5/2.

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