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.
- Research Organization:
- Columbia Univ., New York, NY (US)
- Sponsoring Organization:
- National Institutes of Health (NIH); USDOE; National Science Foundation (NSF)
- DOE Contract Number:
- FG02-95ER14508
- OSTI ID:
- 20000041
- Journal Information:
- Journal of the American Chemical Society, Vol. 121, Issue 29; Other Information: PBD: 28 Jul 1999; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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