Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

Diego Carnevale; Sharon Elizabeth Ashbrook; Geoffrey Bodenhausen

doi:10.1039/c4ra09992c

Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

Diego Carnevale, Sharon Elizabeth Ashbrook, Geoffrey Bodenhausen

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Abstract

The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using one- and two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide support for our spectral interpretation and corroborate the experimental findings in the fast motion regime.

Original language	English
Pages (from-to)	56248–56258
Number of pages	11
Journal	RSC Advances
Volume	4
Early online date	23 Oct 2014
DOIs	https://doi.org/10.1039/c4ra09992c
Publication status	Published - 2014

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Ashbrook_2014_RSCA_Solid-state
© The Royal Society of Chemistry 2014. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. http://creativecommons.org/licenses/by/3.0/
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@article{849183d0b8b54a10bbe8e5279d3041f6,

title = "Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate",

abstract = "The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using one- and two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide support for our spectral interpretation and corroborate the experimental findings in the fast motion regime.",

author = "Diego Carnevale and Ashbrook, {Sharon Elizabeth} and Geoffrey Bodenhausen",

note = "This work was supported by the Swiss National Science Foundation (SNSF), the Ecole Polytechnique F{\'e}d{\'e}rale de Lausanne (EPFL), the Swiss Commission for Technology and Innovation (CTI) and the European Research Council (ERC, contract {\textquoteleft}dilute para-water{\textquoteright}). Accepted 15th October 2014.",

year = "2014",

doi = "10.1039/c4ra09992c",

language = "English",

volume = "4",

pages = "56248–56258",

journal = "RSC Advances",

issn = "2046-2069",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

AU - Carnevale, Diego

AU - Ashbrook, Sharon Elizabeth

AU - Bodenhausen, Geoffrey

N1 - This work was supported by the Swiss National Science Foundation (SNSF), the Ecole Polytechnique Fédérale de Lausanne (EPFL), the Swiss Commission for Technology and Innovation (CTI) and the European Research Council (ERC, contract ‘dilute para-water’). Accepted 15th October 2014.

PY - 2014

Y1 - 2014

N2 - The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using one- and two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide support for our spectral interpretation and corroborate the experimental findings in the fast motion regime.

AB - The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using one- and two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide support for our spectral interpretation and corroborate the experimental findings in the fast motion regime.

U2 - 10.1039/c4ra09992c

DO - 10.1039/c4ra09992c

M3 - Article

SN - 2046-2069

VL - 4

SP - 56248

EP - 56258

JO - RSC Advances

JF - RSC Advances

ER -

Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

Abstract

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