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A simple procedure for the determination of the quadrupole interaction parameters and isotropic chemical shifts from magic angle spinning NMR spectra of half‐integer spin nuclei in solids
Author(s) -
Engelhardt Günter,
Koller Hubert
Publication year - 1991
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.1260290914
Subject(s) - chemistry , half integer , quadrupole , coupling constant , isotropy , spectral line , electric field gradient , magic angle spinning , chemical shift , nmr spectra database , asymmetry , magic angle , spinning , spin (aerodynamics) , analytical chemistry (journal) , molecular physics , atomic physics , computational physics , nuclear magnetic resonance , nuclear magnetic resonance spectroscopy , physics , condensed matter physics , thermodynamics , optics , quantum mechanics , stereochemistry , polymer chemistry , chromatography
Abstract A simple procedure is presented for the determination of the asymmetry parameter of the electric field gradient, the quadrupole coupling constant, the second‐order quadrupolar shift and the isotropic chemical shift of quadrupolar nuclei with half‐integer spin directly from the experimental magic angle spinning (MAS) NMR spectra of powder samples measured at a single magnetic field. General equations applicable to any half‐integer spin nucleus and the specific expressions for 23 Na and 27 Al are given. The simple calculations can easily be performed with a pocket calculator and avoid any spectral simulation or lengthy computer work. The method was applied to a series of 23 Na MAS NMR spectra of selected sodium compounds and the agreement of the results with those of computer simulations is demonstrated.