Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate
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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.
Carnevale , D , Ashbrook , S E M & Bodenhausen , G 2014 , ' Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate ' RSC Advances , vol 4 , pp. 56248–56258 . DOI: 10.1039/c4ra09992c
© 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/
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.
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