Sc-45 Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts

Journal of Physical Chemistry C, 114 (2010) 12125-12132

Sc-45 Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts

The aims of the present study is to describe for the first time the Sc-45 MAS NMR spectra of X-2-Sc2SiO5 and C-Sc2Si2O7, to combine the spectroscopic information with the structures published from diffraction data, and to propose a rational interpretation of the chemical shifts and quadrupolar parameters. For that purposed, we have correlated the experimental quadrupole coupling parameters of Sc-45 determined for a number of scandium compounds to those found by a simple electrostatic calculation and we have found that the isotropic chemical shift of the Sc-45 is linearly correlated to the shift parameter, calculated by bond-valence theory. We also show that a simple point charge calculation can approximate the electric field gradient to a sufficiently good approximation that it provides a valuable mean to assign the NMR spectra.

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