title: Solid-State 87Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength.
abstract: Twenty-five strontium-containing solids were characterized via (87)Sr NMR spectroscopy at natural abundance and high magnetic field strength (B0 = 21.14 T). Strontium nuclear quadrupole coupling constants in these compounds are sensitive to the strontium site symmetry and range from 0 to 50.5 MHz. An experimental (87)Sr chemical shift scale is proposed, and available data indicate a chemical shift range of approximately 550 ppm, from -200 to +350 ppm relative to Sr(2+)(aq). In general, magnetic shielding increased with strontium coordination number. Experimentally measured chemical shift anisotropy is reported for stationary samples of solid powdered SrCl2·6H2O, SrBr2·6H2O, and SrCO3, with δaniso((87)Sr) values of +28, +26, and -65 ppm, respectively. NMR parameters were calculated using CASTEP, a gauge including projector augmented wave (GIPAW) DFT-based program, which addresses the periodic nature of solids using plane-wave basis sets. Calculated NMR parameters are in good agreement with those measured.
authors.affiliation: Department of Chemistry, Gunning-Lemieux Chemistry Centre, University of Alberta , Edmonton, AB, Canada T6G 2G2.
authors.forename: Alexandra
authors.initials: A
authors.lastname: Faucher
authors.affiliation: Department of Chemistry, University of Ottawa , Ottawa, ON, Canada K1N 6N5.
authors.forename: Victor V
authors.initials: VV
authors.lastname: Terskikh
authors.affiliation: Department of Chemistry, University of Ottawa , Ottawa, ON, Canada K1N 6N5.
authors.forename: Eric
authors.initials: E
authors.lastname: Ye
authors.affiliation: Department of Chemistry, Gunning-Lemieux Chemistry Centre, University of Alberta , Edmonton, AB, Canada T6G 2G2.
authors.forename: Guy M
authors.initials: GM
authors.lastname: Bernard
authors.affiliation: Department of Chemistry, Gunning-Lemieux Chemistry Centre, University of Alberta , Edmonton, AB, Canada T6G 2G2.
authors.forename: Roderick E
authors.initials: RE
authors.lastname: Wasylishen