27Al MQMAS of the δ-Al13-Keggin

C. D. Pilgrim, J. R. Callahan, Christopher A Colla, C. A. Ohlin, H. E. Mason, W. H. Casey

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Abstract

One-dimensional 27Al, 23Na Magic-Angle-Spinning (MAS) NMR and 27Al Multiple-Quantum Magic-Angle-Spinning NMR (MQMAS) measurements are reported for the δ-isomer of the Al13 Keggin structure at high spinning speed and 14.1 T field. Values for the CQ and η parameters are on the same scale as those seen in other isomers of the Al13 structure. Density functional theory (DFT) calculations are performed for comparison to the experimental fits using the B3PW91/6-31+G* and PBE0/6-31+G* levels of theory, with the Polarizable Continuum Model (PCM).

Original languageEnglish
Pages (from-to)2249-2254
Number of pages6
JournalDalton Transactions
Volume46
Issue number7
DOIs
Publication statusPublished - 20 Jan 2017
Externally publishedYes

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