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Correlation of the Isotropic NMR Chemical Shift with Oxygen Coordination Distances in Periodic Solids

Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, 81377 Munich, Germany
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Author to whom correspondence should be addressed.
Current address: Siltronic AG, 84489 Burghausen, Germany.
Academic Editor: John T. Hancock
Oxygen 2022, 2(3), 327-336; https://doi.org/10.3390/oxygen2030023
Received: 25 July 2022 / Revised: 1 August 2022 / Accepted: 2 August 2022 / Published: 5 August 2022
(This article belongs to the Special Issue Feature Papers in Oxygen)
In Nuclear Magnetic Resonance (NMR) spectroscopy, the isotropic chemical shift δiso is a measure of the electron density around the observed nuclide. For characterization of solid materials and compounds, it is desirable to find correlations between δiso and structural parameters such as coordination numbers and distances to neighboring atoms. Correlations of good quality are easier to find when the coordination sphere is formed by only one element, as the electron density is obviously strongly dependent on the atomic number. The current study is therefore restricted to nuclides in pure oxygen coordination. It is shown that the isotropic shift δiso correlates well with the average oxygen distances (as defined by the coordination sphere) for the nuclides 23Na (with spin I=3/2), 27Al (I=5/2), and 43Ca (I=7/2), using literature data for a range of periodic solids. It has been previously suggested for 207Pb (I=1/2) that δiso may alternatively be related to the shortest oxygen distance in the structure, and our study corroborates this also for the nuclides considered here. While the correlation with the minimal distance is not always better, it has the advantage of being uniquely defined. In contrast, the average distance is strongly dependent on the designation of the oxygen coordination sphere, which may be contentious in some crystal structures. View Full-Text
Keywords: solid-state NMR; 23Na, 27Al, 43Ca chemical shift; oxygen coordination solid-state NMR; 23Na, 27Al, 43Ca chemical shift; oxygen coordination
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MDPI and ACS Style

Steinadler, J.; Zeman, O.E.O.; Bräuniger, T. Correlation of the Isotropic NMR Chemical Shift with Oxygen Coordination Distances in Periodic Solids. Oxygen 2022, 2, 327-336. https://doi.org/10.3390/oxygen2030023

AMA Style

Steinadler J, Zeman OEO, Bräuniger T. Correlation of the Isotropic NMR Chemical Shift with Oxygen Coordination Distances in Periodic Solids. Oxygen. 2022; 2(3):327-336. https://doi.org/10.3390/oxygen2030023

Chicago/Turabian Style

Steinadler, Jennifer, Otto E. O. Zeman, and Thomas Bräuniger. 2022. "Correlation of the Isotropic NMR Chemical Shift with Oxygen Coordination Distances in Periodic Solids" Oxygen 2, no. 3: 327-336. https://doi.org/10.3390/oxygen2030023

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