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Title: Dipolar Heteronuclear Correlation Solid-State NMR Experiments between Half-Integer Quadrupolar Nuclei: The Case of 11B–17O

Abstract

With 73% of all NMR-active nuclei being quadrupolar, there is great interest in the development of NMR experiments that can probe the proximity of quadrupolar spins. Here, pulse sequences for magic-angle spinning (MAS) 11B–17O resonance-echo saturation-pulse double-resonance (RESPDOR) and dipolar heteronuclear multiple quantum correlation (D-HMQC) solid-state NMR experiments were investigated. In these pulse sequences, rotational-echo double-resonance (REDOR) recoupling was used with central transition (CT)-selective π-pulses applied to either the 11B or 17O spins to recouple 11B–17O dipolar interactions. 11B{17O} RESPDOR experiments on 17O-enriched boric acid and benzene diboronic acid showed that application of dipolar recoupling on the 11B channel yielded more signal dephasing than when recoupling is applied on the 17O channel; however, short effective 11B transverse relaxation time constants (T2') hinder the acquisition of dephasing curves out to long recoupling durations. Application of REDOR recoupling to 17O spins was found to produce significant dephasing without compromising the 11B T2'. Comparison of experimental 11B{17O} RESPDOR curves to those of numerical simulations enabled the 17O isotopic enrichment to be estimated. 2D 11B{17O} D-HMQC spectra were recorded with either 11B or 17O REDOR recoupling under a variety of radio frequency field conditions. Lastly, 2D 11B{17O} and 23Na{17O} D-HMQC spectra of an 17O-enrichedmore » sodium borate glass were acquired to demonstrate the practical application of these heteronuclear correlation experiments to probe structural connectivity between two quadrupolar spins. Importantly, the high-field 2D 11B–17O D-HMQC NMR spectrum revealed two unique 17O sites correlating to 4-coordinate BO4 ([4]B), which were attributed to the [3]B–O–[4]B and [4]B–O–[4]B bridging O atoms. Furthermore, the heteronuclear correlation experiments outlined here should be applicable to a variety of quadrupolar spin pairs.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3];  [3];  [4];  [4]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Ames Lab., and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Univ. of Wisconsin, Madison, WI (United States)
  3. National High Magnetic Field Lab. (NHMFL), Tallahassee, FL (United States)
  4. Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
OSTI Identifier:
1877378
Report Number(s):
IS-J 10,848
Journal ID: ISSN 1932-7447; 1916809
Grant/Contract Number:  
AC02-07CH11358; CHE-1900393; NSF/DMR-1644779; DMR-1039938; DMR-0603042
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 126; Journal Issue: 28; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Amorphous materials; Magnetic properties; Nuclear magnetic resonance spectroscopy; Probes; Quantum mechanics

Citation Formats

Dorn, Rick W., Paterson, Alexander L., Hung, Ivan, Gor’kov, Peter L., Thompson, Austin J., Sadow, Aaron D., Gan, Zhehong, and Rossini, Aaron J. Dipolar Heteronuclear Correlation Solid-State NMR Experiments between Half-Integer Quadrupolar Nuclei: The Case of 11B–17O. United States: N. p., 2022. Web. doi:10.1021/acs.jpcc.2c02737.
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Dorn, Rick W., Paterson, Alexander L., Hung, Ivan, Gor’kov, Peter L., Thompson, Austin J., Sadow, Aaron D., Gan, Zhehong, & Rossini, Aaron J. Dipolar Heteronuclear Correlation Solid-State NMR Experiments between Half-Integer Quadrupolar Nuclei: The Case of 11B–17O. United States. https://doi.org/10.1021/acs.jpcc.2c02737
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Dorn, Rick W., Paterson, Alexander L., Hung, Ivan, Gor’kov, Peter L., Thompson, Austin J., Sadow, Aaron D., Gan, Zhehong, and Rossini, Aaron J. Thu . "Dipolar Heteronuclear Correlation Solid-State NMR Experiments between Half-Integer Quadrupolar Nuclei: The Case of 11B–17O". United States. https://doi.org/10.1021/acs.jpcc.2c02737. https://www.osti.gov/servlets/purl/1877378.
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@article{osti_1877378,
title = {Dipolar Heteronuclear Correlation Solid-State NMR Experiments between Half-Integer Quadrupolar Nuclei: The Case of 11B–17O},
author = {Dorn, Rick W. and Paterson, Alexander L. and Hung, Ivan and Gor’kov, Peter L. and Thompson, Austin J. and Sadow, Aaron D. and Gan, Zhehong and Rossini, Aaron J.},
abstractNote = {With 73% of all NMR-active nuclei being quadrupolar, there is great interest in the development of NMR experiments that can probe the proximity of quadrupolar spins. Here, pulse sequences for magic-angle spinning (MAS) 11B–17O resonance-echo saturation-pulse double-resonance (RESPDOR) and dipolar heteronuclear multiple quantum correlation (D-HMQC) solid-state NMR experiments were investigated. In these pulse sequences, rotational-echo double-resonance (REDOR) recoupling was used with central transition (CT)-selective π-pulses applied to either the 11B or 17O spins to recouple 11B–17O dipolar interactions. 11B{17O} RESPDOR experiments on 17O-enriched boric acid and benzene diboronic acid showed that application of dipolar recoupling on the 11B channel yielded more signal dephasing than when recoupling is applied on the 17O channel; however, short effective 11B transverse relaxation time constants (T2') hinder the acquisition of dephasing curves out to long recoupling durations. Application of REDOR recoupling to 17O spins was found to produce significant dephasing without compromising the 11B T2'. Comparison of experimental 11B{17O} RESPDOR curves to those of numerical simulations enabled the 17O isotopic enrichment to be estimated. 2D 11B{17O} D-HMQC spectra were recorded with either 11B or 17O REDOR recoupling under a variety of radio frequency field conditions. Lastly, 2D 11B{17O} and 23Na{17O} D-HMQC spectra of an 17O-enriched sodium borate glass were acquired to demonstrate the practical application of these heteronuclear correlation experiments to probe structural connectivity between two quadrupolar spins. Importantly, the high-field 2D 11B–17O D-HMQC NMR spectrum revealed two unique 17O sites correlating to 4-coordinate BO4 ([4]B), which were attributed to the [3]B–O–[4]B and [4]B–O–[4]B bridging O atoms. Furthermore, the heteronuclear correlation experiments outlined here should be applicable to a variety of quadrupolar spin pairs.},
doi = {10.1021/acs.jpcc.2c02737},
journal = {Journal of Physical Chemistry. C},
number = 28,
volume = 126,
place = {United States},
year = {Thu Jul 07 00:00:00 EDT 2022},
month = {Thu Jul 07 00:00:00 EDT 2022}
}
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  • DOI: 10.1039/a903714d

Double resonance experiments in a single resonance probe: detecting 23Na–51V dipolar interactions in sodium vanadates
journal, February 1998

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Internuclear distance measurement between Deuterium (I = 1) and a nucleus in rotating solids
journal, February 1992

  • Schmidt, Asher; McKay, Robert A.; Schaefer, Jacob
  • Journal of Magnetic Resonance (1969), Vol. 96, Issue 3
  • DOI: 10.1016/0022-2364(92)90353-9

Structural Differences between the Glass and Crystal Forms of the Transparent Ferroelectric Nanocomposite, LaBGeO 5 , from Neutron Diffraction and NMR Spectroscopy
journal, August 2018

  • Paterson, Alexander L.; Hannon, Alex C.; Werner-Zwanziger, Ulrike
  • The Journal of Physical Chemistry C, Vol. 122, Issue 36
  • DOI: 10.1021/acs.jpcc.8b05747

High-Resolution Heteronuclear Correlation between Quadrupolar Nuclei
journal, October 1999

Brönsted and Lewis Acidity of the BF 3 /γ-Al 2 O 3 Alkylation Catalyst as Revealed by Solid-State NMR Spectroscopy and DFT Quantum Chemical Calculations
journal, June 2005

  • Yang, Jun; Zheng, Anmin; Zhang, Mingjin
  • The Journal of Physical Chemistry B, Vol. 109, Issue 27
  • DOI: 10.1021/jp051268l

Double-quantum cross-polarization between half-integer quadrupolar spin systems: 11B↔23Na and 11B↔27Al
journal, July 1998

Structural Environments for Boron and Aluminum in Alumina−Boria Catalysts and Their Precursors from 11 B and 27 Al Single- and Double-Resonance MAS NMR Experiments
journal, April 2008

  • Hansen, Michael Ryan; Jakobsen, Hans J.; Skibsted, Jørgen
  • The Journal of Physical Chemistry C, Vol. 112, Issue 18
  • DOI: 10.1021/jp7110346

Through‐space 11 B– 27 Al correlation: Influence of the recoupling channel
journal, April 2021

  • Zheng, Mingji; Xin, Shaohui; Wang, Qiang
  • Magnetic Resonance in Chemistry, Vol. 59, Issue 9-10
  • DOI: 10.1002/mrc.5163

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

  • Frydman, Lucio; Harwood, John S.
  • Journal of the American Chemical Society, Vol. 117, Issue 19
  • DOI: 10.1021/ja00124a023

Solid state 17 O NMR—an introduction to the background principles and applications to inorganic materials
journal, January 2006

  • Ashbrook, Sharon E.; Smith, Mark E.
  • Chem. Soc. Rev., Vol. 35, Issue 8
  • DOI: 10.1039/b514051j

First principles methods using CASTEP
journal, January 2005

  • Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J.
  • Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6
  • DOI: 10.1524/zkri.220.5.567.65075

Network connectivity in cesium borosilicate glasses: 17O multiple-quantum MAS and double-resonance NMR
journal, March 2013

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

  • Medek, Ales; Harwood, John S.; Frydman, Lucio
  • Journal of the American Chemical Society, Vol. 117, Issue 51
  • DOI: 10.1021/ja00156a015

Metal Active Sites and Their Catalytic Functions in Zeolites: Insights from Solid-State NMR Spectroscopy
journal, May 2019

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