27Al MQMAS of the δ-Al13-Keggin

被引：11

作者：

Pilgrim, C. D. ^{[1
]}

Callahan, J. R. ^{[1
]}

Colla, C. A. ^{[2
]}

Ohlin, C. A. ^{[3
]}

Mason, H. E. ^{[4
]}

Casey, W. H. ^{[1
,2
]}

机构：

[1] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

[2] Univ Calif Davis, Dept Earth & Planetary Sci, Davis, CA 95616 USA

[3] Umea Univ, Dept Chem, Umea, Sweden

[4] Lawrence Livermore Natl Lab, Livermore, CA USA

来源：

DALTON TRANSACTIONS | 2017年 / 46卷 / 07期

关键词：

ELECTRIC-FIELD-GRADIENT; SOLID-STATE NMR; CRYSTAL-STRUCTURE; MAS NMR; ALUMINUM; KEGGIN; ISOMERIZATION; SULFATE; NA-23;

D O I：

10.1039/c6dt04263e

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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).

引用

页码：2249 / 2254

页数：6

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