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

Title: ²⁷Al MQMAS of the δ-Al₁₃-Keggin

Abstract

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).

Authors:

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)

Publication Date:: Fri Jan 20 00:00:00 EST 2017

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1418959

Report Number(s):: LLNL-JRNL-736117
Journal ID: ISSN 1477-9226; ICHBD9

Grant/Contract Number:: AC52-07NA27344

Resource 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

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    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., 2017. 
Web.  doi:10.1039/C6DT04263E.

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                    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.  https://doi.org/10.1039/C6DT04263E

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                    Pilgrim, C. D., Callahan, J. R., Colla, C. A., Ohlin, C. A., Mason, H. E., and Casey, W. H. Fri .  
"27Al MQMAS of the δ-Al13-Keggin".  United States.  https://doi.org/10.1039/C6DT04263E.  https://www.osti.gov/servlets/purl/1418959.

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@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         = {Fri Jan 20 00:00:00 EST 2017},

  month        = {Fri Jan 20 00:00:00 EST 2017}

}

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Works referencing / citing this record:

Crystallization of aluminum polycation sulfates: transformation of tetrahedral crystals into block crystals in aqueous solutions
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An, Guangyu; Jiang, Yuqian; Xi, Jinyang
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Smart, Scott E.; Dubovoy, Viktor; Pan, Long
Chemical Communications, Vol. 55, Issue 43
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Title: 27Al MQMAS of the δ-Al13-Keggin

Abstract

Citation Formats

Computational Chemistry book, January 2001

EFGShield — A program for parsing and summarizing the results of electric field gradient and nuclear magnetic shielding tensor calculations journal, July 2007

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Solid-State 27 Al NMR Spectroscopy of the γ-Al 13 Keggin Containing Al Coordinated by a Terminal Hydroxyl Ligand journal, November 2016

The Origin of Aluminum Flocs in Polluted Streams journal, September 2002

Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra journal, December 2001

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On the Crystal Structure of a Basic Aluminium Sulfate and the Corresponding Selenate. journal, January 1960

Aluminum in the Environment and Human Health journal, August 1974

The crystal structure of zunyite journal, January 1960

Simple and efficient decoupling in magic-angle spinning solid-state NMR: the XiX scheme journal, April 2002

On Equilibria in Systems with Polynuclear Complex Formation. I. Methods of Deducing the Composition of the Complexes from Experimental Data. "Core + Links" Complexes. journal, January 1954

27Al MAS NMR studies of a new polyoxyaluminium cluster and its selective transformation to five-coordinate aluminium in the solid state journal, January 1992

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Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

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The Geochemical Behavior of Aluminum in Acidified Surface Waters journal, April 1986

Controlled step-wise isomerization of the Keggin-type Al13 and determination of the γ-Al13 structure journal, January 2013

Mineral phases and mobility of trace metals in white aluminum precipitates found in acid mine drainage journal, January 2015

Aging processes of alumina sol-gels: characterization of new aluminum polyoxycations by aluminum-27 NMR spectroscopy journal, July 1991

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Crystallization of Keggin-Type Polyaluminum Species by Supramolecular Interactions with Disulfonate Anions journal, March 2012

Isotropic Spectra of Half-Integer Quadrupolar Spins from Bidimensional Magic-Angle Spinning NMR journal, May 1995

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics journal, August 1997

Quantification of five- and six-coordinated aluminum ions in aluminosilicate and fluoride-containing glasses by high-field, high-resolution 27Al NMR journal, September 2000

3QMAS of three aluminum polycations: space group consistency between NMR and XRD journal, August 2001

Rationale for mixing exact exchange with density functional approximations journal, December 1996

On the Preparation of Hard Oxide Films with Precisely Controlled Thickness on Evaporated Aluminum Mirrors* journal, January 1949

Multiple-Quantum Magic-Angle Spinning NMR: A New Method for the Study of Quadrupolar Nuclei in Solids journal, December 1995

Speciation and Thermal Transformation in Alumina Sols: Structures of the Polyhydroxyoxoaluminum Cluster [Al30O8(OH)56(H2O)26]18+ and Its δ-Keggin Moieté journal, March 2000

On the Reactions of the Aluminium Ion with Water. journal, January 1952

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Title: ²⁷Al MQMAS of the δ-Al₁₃-Keggin

Computational Chemistry
book, January 2001

EFGShield — A program for parsing and summarizing the results of electric field gradient and nuclear magnetic shielding tensor calculations
journal, July 2007

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Solid-State ²⁷ Al NMR Spectroscopy of the γ-Al ₁₃ Keggin Containing Al Coordinated by a Terminal Hydroxyl Ligand
journal, November 2016

The Origin of Aluminum Flocs in Polluted Streams
journal, September 2002

Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra
journal, December 2001

A general protocol for temperature calibration of MAS NMR probes at arbitrary spinning speeds
journal, September 2010

Electric-field-gradient calculations using the projector augmented wave method
journal, June 1998

On the Crystal Structure of a Basic Aluminium Sulfate and the Corresponding Selenate.
journal, January 1960

Aluminum in the Environment and Human Health
journal, August 1974

The crystal structure of zunyite
journal, January 1960

Simple and efficient decoupling in magic-angle spinning solid-state NMR: the XiX scheme
journal, April 2002

On Equilibria in Systems with Polynuclear Complex Formation. I. Methods of Deducing the Composition of the Complexes from Experimental Data. "Core + Links" Complexes.
journal, January 1954

27Al MAS NMR studies of a new polyoxyaluminium cluster and its selective transformation to five-coordinate aluminium in the solid state
journal, January 1992

23 Na and 133 Cs NMR study of cation adsorption on mineral surfaces: Local environments, dynamics, and effects of mixed cations
journal, December 1997

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

²³ Na multiple-quantum MAS NMR of the perovskites NaNbO ₃ and NaTaO ₃
journal, January 2006

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

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journal, December 2000

The Geochemical Behavior of Aluminum in Acidified Surface Waters
journal, April 1986

Controlled step-wise isomerization of the Keggin-type Al13 and determination of the γ-Al13 structure
journal, January 2013

Mineral phases and mobility of trace metals in white aluminum precipitates found in acid mine drainage
journal, January 2015

Aging processes of alumina sol-gels: characterization of new aluminum polyoxycations by aluminum-27 NMR spectroscopy
journal, July 1991

New fundamental type of inorganic complex: hybrid between heteropoly and conventional coordination complexes. Possibilities for geometrical isomerisms in 11-, 12-, 17-, and 18-heteropoly derivatives
journal, June 1970

Crystallization of Keggin-Type Polyaluminum Species by Supramolecular Interactions with Disulfonate Anions
journal, March 2012

Isotropic Spectra of Half-Integer Quadrupolar Spins from Bidimensional Magic-Angle Spinning NMR
journal, May 1995

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
journal, August 1997

Quantification of five- and six-coordinated aluminum ions in aluminosilicate and fluoride-containing glasses by high-field, high-resolution 27Al NMR
journal, September 2000

3QMAS of three aluminum polycations: space group consistency between NMR and XRD
journal, August 2001

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

On the Preparation of Hard Oxide Films with Precisely Controlled Thickness on Evaporated Aluminum Mirrors*
journal, January 1949

Multiple-Quantum Magic-Angle Spinning NMR: A New Method for the Study of Quadrupolar Nuclei in Solids
journal, December 1995

Speciation and Thermal Transformation in Alumina Sols: Structures of the Polyhydroxyoxoaluminum Cluster [Al₃₀O₈(OH)₅₆(H₂O)₂₆]¹⁸⁺ and Its δ-Keggin Moieté
journal, March 2000

On the Reactions of the Aluminium Ion with Water.
journal, January 1952

The Structure and Formula of 12-Phosphotungstic Acid
journal, March 1934

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journal, January 2014

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