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27Al MQMAS of the δ-Al13-Keggin†
Umeå University, Faculty of Science and Technology, Department of Chemistry.ORCID iD: 0000-0002-3804-6421
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2017 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 46, no 7, 2249-2254 p.Article in journal (Refereed) Published
Abstract [en]

One-dimensional 27Al, 23Na Magic-Angle-Spinning (MAS) NMR and 27Al Multiple-Quantum Magic-Angle-Spinning NMR (MQMAS) measurements are reported for the [small delta]-isomer of the Al13 Keggin structure at high spinning speed and 14.1 T field. Values for the CQ and [small eta] 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).

Place, publisher, year, edition, pages
2017. Vol. 46, no 7, 2249-2254 p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-131457DOI: 10.1039/C6DT04263EISI: 000395864200023OAI: oai:DiVA.org:umu-131457DiVA: diva2:1074214
Available from: 2017-02-15 Created: 2017-02-15 Last updated: 2017-04-05Bibliographically approved

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