Obtaining accurate chemical shifts for all magnetic nuclei (1H, 13C, 17O and 27Al) in tris(2,4-pentanedionato-O,O') aluminium(III): a solid-state NMR case study

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DOIResolve DOI: http://doi.org/10.1139/v11-046
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TypeArticle
Journal titleCanadian Journal of Chemistry
Volume89
Issue9
Pages10871094; # of pages: 8
Subjecthigh-resolution NMR; solid-state NMR; double rotation; chemical shift,; quadrupole parameter
AbstractWe report a complete set of high-resolution solid-state NMR spectra for all magnetic nuclei (1H, 13C, 17O, and 27Al) in the α-form of tris(2,4-pentanedionato-O,O′)aluminium(III), α-Al(acac)3. These high-resolution NMR spectra were obtained by using a host of solid-state NMR techniques: standard cross-polarization under the magic-angle spinning (CPMAS) method for 13C, 1-D homonuclear decoupling using the windowed DUMBO sequence for 1H, double-rotation (DOR) for 17O and 27Al, and multiple-quantum MAS for 27Al. Some experiments were performed at multiple magnetic fields. We show that the isotropic chemical shifts obtained for 1H, 13C, 17O, and 27Al nuclei in α-Al(acac)3 are highly resolved and accurate, regardless of the nature of the targeted nuclear spins (i.e., spin-1/2 or quadrupolar) and, as such, can be treated equally in comparison with computational chemical shifts obtained from a gauge-including projector-augmented wave (GIPAW) plane-wave pseudopotential DFT method.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19734692
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Record identifier2d1ebac9-d91c-423a-b591-82abbcd98912
Record created2012-03-29
Record modified2016-05-09
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