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Obtaining accurate chemical shifts for all magnetic nuclei (1H,13C,17O, and27Al) in tris(2,4-pentanedionato-O,O′)aluminium(III) — A solid-state NMR case study

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Wong, Alan, Smith, Mark E., Terskikh, Victor and Wu, Gang (2011) Obtaining accurate chemical shifts for all magnetic nuclei (1H,13C,17O, and27Al) in tris(2,4-pentanedionato-O,O′)aluminium(III) — A solid-state NMR case study. Canadian Journal of Chemistry, Vol.89 (No.9). pp. 1087-1094. doi:10.1139/v11-046

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Official URL: http://dx.doi.org/10.1139/V11-046

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Abstract

We 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.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Physics
Journal or Publication Title: Canadian Journal of Chemistry
Publisher: N R C Research Press
ISSN: 0008-4042
Official Date: 2011
Dates:
DateEvent
2011Published
Volume: Vol.89
Number: No.9
Number of Pages: 8
Page Range: pp. 1087-1094
DOI: 10.1139/v11-046
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Natural Sciences and Engineering Research Council Canada (NSERC), Canada Foundation for Innovation, Ontario Innovation Trust, Recherche Quebec, National Research Council Canada, Bruker BioSpin, Advantage West Midlands (AWM), European Regional Development Fund (ERDF)

Data sourced from Thomson Reuters' Web of Knowledge

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