Abstract
The purpose of this paper is to investigate the interplay between the chemical shielding anisotropy and quadrupole interaction in MQMAS spectra. 59 Co in the compounds Na 3Co(NO 2) 6 and trans-Co[(en 2)(NO 2) 2]NO 3 provides model systems for such an investigation. Furthermore, only few results have been reported on the application of the MQMAS method to a spin I=7/2. The possibilities of the MQMAS spectroscopy for determining the relative orientation of the two tensors and its advantage over previous techniques are discussed. Reported experimental spectra at different spinning speeds of Na 3Co(NO 2) 6 are accurately reproduced by our theoretical simulations. The calculations are based on a recent approach, summarized in the present paper, which allows one to perform efficient simulations of MQMAS spectra including all interactions and their time-dependence throughout the experiment. This is necessary for calculating accurate MQMAS spectra including the spinning sideband pattern. In the case of trans-Co[(en 2)(NO 2) 2]NO 3 where the quadrupolar interaction and chemical shielding are stronger and their axes are non-coincident, the MQMAS spectrum is strongly distorted due to the unsufficient spinning speed and RF power. In this case, MAS at different spinning speeds is shown to provide valuable information.
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