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Solid-state 17O NMR spectroscopy of hydrous magnesium silicates: Evidence for proton dynamics

Date

Authors

Griffin, J.M.

Wimperis, Stephen

Berry, Andrew

Pickard, Chris J.

Ashbrook, Sharon E.

Publisher

American Chemical Society

Abstract

First-principles calculations of 17O quadrupolar and chemical shift NMR parameters were performed using CASTEP, a density functional theory (DFT) code, to try and interpret high-resolution 17O NMR spectra of the humite group minerals hydroxyl-chondrodite

Keywords

Keywords: A densities; Analytical models; Atomic-scale resolutions; Calculated values; Clinohumite; Dynamic disorders; First-principles calculations; Frequency dimensions; High resolutions; Magic angle spinnings; Magnesium silicates; MAS-NMR; Multiple-quantum magic

URI

http://hdl.handle.net/1885/79886

Collections

ANU Research Publications

Source

Journal of Physical Chemistry C

Type

Journal article

DOI

10.1021/jp808651x

Restricted until

2037-12-31

Downloads

File

Description

01_Griffin_Solid-state_17O_NMR_2009.pdf (243.12 KB)