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摘要
One-dimensional Al-27, Na-23 Magic-Angle-Spinning (MAS) NMR and Al-27 Multiple-Quantum Magic-Angle-Spinning NMR (MQMAS) measurements are reported for the delta-isomer of the Al-13 Keggin structure at high spinning speed and 14.1 T field. Values for the C-Q and eta parameters are on the same scale as those seen in other isomers of the Al-13 structure. Density functional theory (DFT) calculations are performed for comparison to the experimental fits using the B3PW91/6-31+G* and PBE0/6-31+G* levels of theory, with the Polarizable Continuum Model (PCM).
- 出版日期2017
