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Open AccessArticle

Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

1
Department of Organic Material Sciences, Sandia National Laboratories, Albuquerque, NM 87185, USA
2
Department of Geochemistry, Sandia National Laboratories, Albuquerque, NM 87185, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Mattias Edén
Molecules 2020, 25(4), 933; https://doi.org/10.3390/molecules25040933
Received: 12 November 2019 / Revised: 13 February 2020 / Accepted: 14 February 2020 / Published: 19 February 2020
(This article belongs to the Special Issue Solid-State NMR Spectroscopy in Materials Chemistry)
Magnesium oxide (MgO) can convert to different magnesium-containing compounds depending on exposure and environmental conditions. Many MgO-based phases contain hydrated species allowing 1H-nuclear magnetic resonance (NMR) spectroscopy to be used in the characterization and quantification of proton-containing phases; however, surprisingly limited examples have been reported. Here, 1H-magic angle spinning (MAS) NMR spectra of select Mg-based minerals are presented and assigned. These experimental results are combined with computational NMR density functional theory (DFT) periodic calculations to calibrate the predicted chemical shielding results. This correlation is then used to predict the NMR shielding for a series of different MgO hydroxide, magnesium chloride hydrate, magnesium perchlorate, and magnesium cement compounds to aid in the future assignment of 1H-NMR spectra for complex Mg phases. View Full-Text
Keywords: 1H-NMR; chemical shift; magnesium oxide; magnesium minerals; hydroxylated; DFT; GIPAW 1H-NMR; chemical shift; magnesium oxide; magnesium minerals; hydroxylated; DFT; GIPAW
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MDPI and ACS Style

Sorte, E.G.; Rimsza, J.M.; Alam, T.M. Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals. Molecules 2020, 25, 933.

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