27Al MQMAS of the δ-Al13-Keggin

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

doi:10.1039/C6DT04263E

²⁷Al MQMAS of the δ-Al₁₃-Keggin

Journal Article · Fri Jan 20 00:00:00 EST 2017 · Dalton Transactions

DOI:https://doi.org/10.1039/C6DT04263E· OSTI ID:1418959

Pilgrim, C. D. ^[1]; Callahan, J. R. ^[1]; Colla, C. A. ^[1]; Ohlin, C. A. ^[2]; Mason, H. E. ^[3]; ^[1]

Univ. of California, Davis, CA (United States)
Umea Univ., Umea (Sweden)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Here, 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).

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1418959

Report Number(s):: LLNL-JRNL--736117

Journal Information:: Dalton Transactions, Journal Name: Dalton Transactions Journal Issue: 7 Vol. 46; ISSN 1477-9226; ISSN ICHBD9

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Crystallization of aluminum polycation sulfates: transformation of tetrahedral crystals into block crystals in aqueous solutions An, Guangyu; Jiang, Yuqian; Xi, Jinyang CrystEngComm, Vol. 21, Issue 2 https://doi.org/10.1039/c8ce01571f	journal	January 2019
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