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Separation of quadrupolar and paramagnetic shift interactions with TOP‐STMAS/MQMAS in solid‐state lighting phosphors
Author(s) -
Carvalho José P.,
Jaworski Aleksander,
Brady Michael J.,
Pell Andrew J.
Publication year - 2020
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5004
Subject(s) - chemistry , paramagnetism , lanthanide , solid state nuclear magnetic resonance , magic angle spinning , ion , anisotropy , spectral line , analytical chemistry (journal) , nuclear magnetic resonance , nuclear magnetic resonance spectroscopy , condensed matter physics , optics , physics , organic chemistry , chromatography , astronomy
A new approach for processing satellite‐transition magic‐angle spinning (STMAS) and multiple‐quantum magic‐angle spinning (MQMAS) data, based on the two‐dimensional one‐pulse (TOP) method, which separates the second‐rank quadrupolar anisotropy and paramagnetic shift interactions via a double shearing transformation, is described. This method is particularly relevant in paramagnetic systems, where substantial inhomogeneous broadening may broaden the lineshapes. Furthermore, it possesses an advantage over the conventional processing of MQMAS and STMAS spectra because it overcomes the limitation on the spectral width in the indirect dimension imposed by rotor synchronization of the sampling interval. This method was applied experimentally to the27 Al solid‐state nuclear magnetic resonance of a series of yttrium aluminum garnets (YAGs) doped with different lanthanide ions, from which the quadrupolar parameters of paramagnetically shifted and bulk unshifted sites were extracted. These parameters were then compared with density functional theory calculations, which permitted a better understanding of the local structure of Ln substituent ions in the YAG lattice.