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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)
3 Downloads (Pure)

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 languageEnglish
Pages (from-to)56248–56258
Number of pages11
JournalRSC Advances
Volume4
Early online date23 Oct 2014
DOIs
Publication statusPublished - 2014

Fingerprint

Dive into the research topics of 'Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate'. Together they form a unique fingerprint.

Cite this