Lineshape fitting of deuterium magic angle spinning spectra of paramagnetic compounds in slow and fast limit motion regimes

Deuterium solid-state NMR spectra of paramagnetic compounds can be used to study metal-ligand geometry, spin couplings, and conformational dynamics. The authors 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. The authors adopt a point dipole description of the anisotropic hyperfine interaction and utilize an isotropic tilde g tensor. Despite these simplifications, 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 angstrom and 20 degree, 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 angstrom for S = 1/2 or 6.5 angstrom for S = 5/2