title: Natural abundance (25)Mg solid-state NMR of mg oxyanion systems: a combined experimental and computational study.
abstract: Solid-state (25)Mg magic angle spinning nuclear magnetic resonance (MAS NMR) data are reported from a range of organic and inorganic magnesium-oxyanion compounds at natural abundance. To constrain the determination of the NMR interaction parameters (delta(iso), chi(Q), eta(Q)) data have been collected at three external magnetic fields (11.7, 14.1 and 18.8 T). Corresponding NMR parameters have also been calculated by using density functional theory (DFT) methods using the GIPAW approach, with good correlations being established between experimental and calculated values of both chi(Q) and delta(iso). These correlations demonstrate that the (25)Mg NMR parameters are very sensitive to the structure, with small changes in the local Mg(2+) environment and the overall hydration state profoundly affecting the observed spectra. The observations suggest that (25)Mg NMR spectroscopy is a potentially potent probe for addressing some key problems in inorganic materials and of metal centres in biologically relevant molecules.
authors.affiliation: Department of Physics, University of Warwick, Coventry.
authors.forename: Lindsay S
authors.initials: LS
authors.lastname: Cahill
authors.forename: John V
authors.initials: JV
authors.lastname: Hanna
authors.forename: Alan
authors.initials: A
authors.lastname: Wong
authors.forename: Jair C C
authors.initials: JC
authors.lastname: Freitas
authors.forename: Jonathan R
authors.initials: JR
authors.lastname: Yates
authors.forename: Robin K
authors.initials: RK
authors.lastname: Harris
authors.forename: Mark E
authors.initials: ME
authors.lastname: Smith
mesh_terms: D000838:Anions / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy
chemical_list: D000838:Anions; D008274:Magnesium