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Title: 27Al MQMAS of the δ-Al 13-Keggin

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 Al 13 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 Al 13 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).
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [3] ; ORCiD logo [1]
  1. Univ. of California, Davis, CA (United States)
  2. Umea Univ., Umea (Sweden)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-736117
Journal ID: ISSN 1477-9226; ICHBD9
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Volume: 46; Journal Issue: 7; Journal ID: ISSN 1477-9226
Publisher:
Royal Society of Chemistry
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1418959

Pilgrim, C. D., Callahan, J. R., Colla, C. A., Ohlin, C. A., Mason, H. E., and Casey, W. H.. 27Al MQMAS of the δ-Al13-Keggin. United States: N. p., Web. doi:10.1039/C6DT04263E.
Pilgrim, C. D., Callahan, J. R., Colla, C. A., Ohlin, C. A., Mason, H. E., & Casey, W. H.. 27Al MQMAS of the δ-Al13-Keggin. United States. doi:10.1039/C6DT04263E.
Pilgrim, C. D., Callahan, J. R., Colla, C. A., Ohlin, C. A., Mason, H. E., and Casey, W. H.. 2017. "27Al MQMAS of the δ-Al13-Keggin". United States. doi:10.1039/C6DT04263E. https://www.osti.gov/servlets/purl/1418959.
@article{osti_1418959,
title = {27Al MQMAS of the δ-Al13-Keggin},
author = {Pilgrim, C. D. and Callahan, J. R. and Colla, C. A. and Ohlin, C. A. and Mason, H. E. and Casey, W. H.},
abstractNote = {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).},
doi = {10.1039/C6DT04263E},
journal = {Dalton Transactions},
number = 7,
volume = 46,
place = {United States},
year = {2017},
month = {1}
}

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