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

Sorte, Eric G.; Rimsza, Jessica M.; Alam, Todd M.

doi:10.3390/molecules25040933

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

Journal Article · 18 February 2020 · Molecules

DOI: https://doi.org/10.3390/molecules25040933 · OSTI ID:1601894

Sorte, Eric G.; Rimsza, Jessica M.;

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.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1601894

Report Number(s):: SAND-2020-2144J; PII: molecules25040933

Journal Information:: Molecules, Journal Name: Molecules Journal Issue: 4 Vol. 25; ISSN MOLEFW; ISSN 1420-3049

Publisher:: MDPICopyright Statement

Country of Publication:: Switzerland

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DFT
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chemical shift
hydroxylated
magnesium minerals
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Title: Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

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