Journal of the American Chemical Society, Vol.121, No.29, 6884-6894, 1999
Lineshape fitting of deuterium magic angle shinning 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. 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 (g) over bar 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 Angstrom and 20 degrees, 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.