Through-Bond Indirect and Through-Space Direct Dipolar Coupling 31P MAS NMR Constraints for Spectral Assignment in the Cubic 3 × 3 × 3 Superstructure of TiP2O7
作者： Xavier Helluy , Claire Marichal , Angelika Sebald
DOI: 10.1021/JP993626O
关键词: Carbon-13 NMR satellite 、 Magnetic dipole–dipole interaction 、 Homonuclear molecule 、 Spectral line 、 Superstructure (condensed matter) 、 J-coupling 、 Crystallography 、 Chemistry 、 Isostructural 、 Phase (matter)
摘要: A 31P solid-state NMR study of TiP2O7 is reported. The combined constraints from one-dimensional MAS experiments and 2D probing through-bond P−O−P connectivities via homonuclear J coupling interactions (TOBSY experiments), positively identify the cubic space group Pa3 with a 3 × superstructure. Additional experiments, spatial between phosphorus sites dipolar (31P single-quantum−double-quantum correlation subsequently lead to complete assignment 11 distinct crystallographic P in structure corresponding eight resolved resonances spectra TiP2O7, while RIL ZQT C7 DQT confirm that phase SiP2O7 are isostructural.
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