Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations

摘要: A combination of solid state NMR, first principles calculations and single crystal XRD was applied to relate 33S NMR parameters obtained from a series anhydrous sulfates the elements groups I–III. Operating at high magnetic field 21.14 T provides dramatic improvement in quality spectra due significantly enhanced sensitivity reduction second order quadrupolar effects. Experimental for most studied are dominated by interactions with unique each compound. Magnetic shielding constants sulfur were calculated using plane wave pseudo-potential density functional theory as implemented CASTEP computational package. The very good agreement experimental results help assignment stationary spectra. demonstrate that such combined – approach can aid an assessment improved interpretation crystallographic data.