title: 27Al MQMAS of the δ-Al13-Keggin.
abstract: One-dimensional27Al,23Na Magic-Angle-Spinning (MAS) NMR and27Al Multiple-Quantum Magic-Angle-Spinning NMR (MQMAS) measurements are reported for the δ-isomer of the Al13Keggin structure at high spinning speed and 14.1 T field. Values for the CQand η parameters are on the same scale as those seen in other isomers of the Al13structure. 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).
authors.affiliation: Department of Chemistry, University of California-Davis, Davis, CA, USA.
authors.forename: C D
authors.initials: CD
authors.lastname: Pilgrim
authors.affiliation: Department of Chemistry, University of California-Davis, Davis, CA, USA.
authors.forename: J R
authors.initials: JR
authors.lastname: Callahan
authors.affiliation: Department of Earth and Planetary Sciences, University of California-Davis, Davis, CA, USA. whcasey@ucdavis.edu.
authors.forename: C A
authors.initials: CA
authors.lastname: Colla
authors.affiliation: Department of Chemistry, Umeå University, Umeå, Sweden.
authors.forename: C A
authors.initials: CA
authors.lastname: Ohlin
authors.affiliation: Lawrence Livermore National Laboratory, Livermore, CA, USA.
authors.forename: H E
authors.initials: HE
authors.lastname: Mason
authors.affiliation: Department of Chemistry, University of California-Davis, Davis, CA, USA and Department of Earth and Planetary Sciences, University of California-Davis, Davis, CA, USA. whcasey@ucdavis.edu.
authors.forename: W H
authors.identifier: http://orcid.org/0000-0002-3275-6465
authors.initials: WH
authors.lastname: Casey