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Observation of "hidden" magnesium: first-principles calculations and Mg-25 solid-state NMR of enstatite

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Observation of "hidden" magnesium: first-principles calculations and Mg-25 solid-state NMR of enstatite. / Griffin, John M.; Berry, Andrew J.; Ashbrook, Sharon E.
In: Solid State Nuclear Magnetic Resonance, Vol. 40, No. 2, 09.2011, p. 91-99.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Griffin, JM, Berry, AJ & Ashbrook, SE 2011, 'Observation of "hidden" magnesium: first-principles calculations and Mg-25 solid-state NMR of enstatite', Solid State Nuclear Magnetic Resonance, vol. 40, no. 2, pp. 91-99. https://doi.org/10.1016/j.ssnmr.2011.08.004

APA

Griffin, J. M., Berry, A. J., & Ashbrook, S. E. (2011). Observation of "hidden" magnesium: first-principles calculations and Mg-25 solid-state NMR of enstatite. Solid State Nuclear Magnetic Resonance, 40(2), 91-99. https://doi.org/10.1016/j.ssnmr.2011.08.004

Vancouver

Griffin JM, Berry AJ, Ashbrook SE. Observation of "hidden" magnesium: first-principles calculations and Mg-25 solid-state NMR of enstatite. Solid State Nuclear Magnetic Resonance. 2011 Sept;40(2):91-99. Epub 2011 Aug 11. doi: 10.1016/j.ssnmr.2011.08.004

Author

Griffin, John M. ; Berry, Andrew J. ; Ashbrook, Sharon E. / Observation of "hidden" magnesium : first-principles calculations and Mg-25 solid-state NMR of enstatite. In: Solid State Nuclear Magnetic Resonance. 2011 ; Vol. 40, No. 2. pp. 91-99.

Bibtex

@article{0a23f78e9fe142e4a4bd35732b16f83f,
title = "Observation of {"}hidden{"} magnesium: first-principles calculations and Mg-25 solid-state NMR of enstatite",
abstract = "Mg-25 NMR parameters have been determined for two polymorphs of enstatite (MgSiO3), an important magnesium silicate phase present as a major component of the Earth's upper mantle. The crystal structures of both polymorphs contain two crystallographically distinct magnesium sites; however, only a single resonance is observed in Mg-25 MAS NMR spectra recorded at 14.1 and 20.0 T. First-principles calculations performed on geometry-optimised crystal structures reveal that the quadrupolar interaction for the second site is expected to be very large, resulting in extensive broadening of the spectral resonance, explaining its apparent absence in the NMR spectrum. Mg-25 QCPMG NMR experiments employing variable offset cumulative spectroscopy (VOCS) are used to observe the broadened site and enable measurement of NMR parameters. The large difference in quadrupolar interaction between the two crystallographic magnesium sites is rationalised qualitatively in terms of the distortion of the local coordination environment as well as longer-range effects using a simple point charge model. (C) 2011 Elsevier Inc. All rights reserved.",
keywords = "Mg-25 solid-state NMR, First-principles calculations, QCPMG VOCS, Quadrupolar, Enstatite, QUADRUPOLE INTERACTION PARAMETERS, LOW-GAMMA NUCLEI, CHEMICAL-SHIFTS, MAS NMR, NATURAL-ABUNDANCE, O-17 NMR, SILICATE-GLASSES, QCPMG NMR, SPECTROSCOPY, RESOLUTION",
author = "Griffin, {John M.} and Berry, {Andrew J.} and Ashbrook, {Sharon E.}",
year = "2011",
month = sep,
doi = "10.1016/j.ssnmr.2011.08.004",
language = "English",
volume = "40",
pages = "91--99",
journal = "Solid State Nuclear Magnetic Resonance",
issn = "0926-2040",
publisher = "ACADEMIC PRESS INC ELSEVIER SCIENCE",
number = "2",

}

RIS

TY - JOUR

T1 - Observation of "hidden" magnesium

T2 - first-principles calculations and Mg-25 solid-state NMR of enstatite

AU - Griffin, John M.

AU - Berry, Andrew J.

AU - Ashbrook, Sharon E.

PY - 2011/9

Y1 - 2011/9

N2 - Mg-25 NMR parameters have been determined for two polymorphs of enstatite (MgSiO3), an important magnesium silicate phase present as a major component of the Earth's upper mantle. The crystal structures of both polymorphs contain two crystallographically distinct magnesium sites; however, only a single resonance is observed in Mg-25 MAS NMR spectra recorded at 14.1 and 20.0 T. First-principles calculations performed on geometry-optimised crystal structures reveal that the quadrupolar interaction for the second site is expected to be very large, resulting in extensive broadening of the spectral resonance, explaining its apparent absence in the NMR spectrum. Mg-25 QCPMG NMR experiments employing variable offset cumulative spectroscopy (VOCS) are used to observe the broadened site and enable measurement of NMR parameters. The large difference in quadrupolar interaction between the two crystallographic magnesium sites is rationalised qualitatively in terms of the distortion of the local coordination environment as well as longer-range effects using a simple point charge model. (C) 2011 Elsevier Inc. All rights reserved.

AB - Mg-25 NMR parameters have been determined for two polymorphs of enstatite (MgSiO3), an important magnesium silicate phase present as a major component of the Earth's upper mantle. The crystal structures of both polymorphs contain two crystallographically distinct magnesium sites; however, only a single resonance is observed in Mg-25 MAS NMR spectra recorded at 14.1 and 20.0 T. First-principles calculations performed on geometry-optimised crystal structures reveal that the quadrupolar interaction for the second site is expected to be very large, resulting in extensive broadening of the spectral resonance, explaining its apparent absence in the NMR spectrum. Mg-25 QCPMG NMR experiments employing variable offset cumulative spectroscopy (VOCS) are used to observe the broadened site and enable measurement of NMR parameters. The large difference in quadrupolar interaction between the two crystallographic magnesium sites is rationalised qualitatively in terms of the distortion of the local coordination environment as well as longer-range effects using a simple point charge model. (C) 2011 Elsevier Inc. All rights reserved.

KW - Mg-25 solid-state NMR

KW - First-principles calculations

KW - QCPMG VOCS

KW - Quadrupolar

KW - Enstatite

KW - QUADRUPOLE INTERACTION PARAMETERS

KW - LOW-GAMMA NUCLEI

KW - CHEMICAL-SHIFTS

KW - MAS NMR

KW - NATURAL-ABUNDANCE

KW - O-17 NMR

KW - SILICATE-GLASSES

KW - QCPMG NMR

KW - SPECTROSCOPY

KW - RESOLUTION

U2 - 10.1016/j.ssnmr.2011.08.004

DO - 10.1016/j.ssnmr.2011.08.004

M3 - Journal article

VL - 40

SP - 91

EP - 99

JO - Solid State Nuclear Magnetic Resonance

JF - Solid State Nuclear Magnetic Resonance

SN - 0926-2040

IS - 2

ER -