Multiple-magnetic field (139)La NMR and density functional theory investigation of the solid lanthanum(III) halides

KJ Ooms, KW Feindel, MJ Willans, RE Wasylishen, JV Hanna, KJ Pike, ME Smith

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45 Citations (Scopus)

Abstract

Results from a solid-state (139)La NMR spectroscopic investigation of the anhydrous lanthanum(III) halides (LaX(3); X = F, Cl, Br, 1) at applied magnetic fields of 7.0, 9.4, 11.7, 14. 1, and 17.6 T are presented and highlight the advantages of working at high applied magnetic field strengths. The (139)La quadrupolar coupling constants are found to range from 15.55 to 24.0 MHz for LaCl(3) and Lab, respectively. The lanthanum isotropic chemical shifts exhibit an inverse halogen dependence with values ranging from -135 ppm for LaF(3) to 700ppm for Lab, which represents nearly half of the total lanthanum chemical shift range. The spans of the magnetic shielding tensors also vary widely, from 35 to 650 ppm for the solid LaF(3) through LaI(3). DIFT calculations of the 139La electric field gradient and magnetic shielding tensors have been performed and provide a qualitative interpretation of the trends observed experimentally. (c) 2005 Elsevier Inc. All rights reserved.

Original languageEnglish
Pages (from-to)125-134
Number of pages10
JournalSolid State Nuclear Magnetic Resonance
Volume28
Issue number2-4
DOIs
Publication statusPublished - Sep 2005
Externally publishedYes

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