Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials.
Using 17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials.
复制标题
使用 17O 固态 NMR 和第一原理计算来表征无机骨架材料的结构和动力学。
DOI：
10.1002/mrc.2128
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
Soleilhavoup A
中科院分区：
文献类型：
--
作者：
Soleilhavoup A
The use of solid‐state17O NMR to determine local chemical environment and to characterise oxygen dynamics is illustrated in studies of zirconium tungstate, ZrW2O8, and tungsten oxide, WO3. Simple 1D magic‐angle spinning (MAS) NMR allows the chemical environments in ZrW2O8to be readily characterised, and the use of a combination of one‐ and two‐dimensional experiments to characterise oxygen dynamics in its cubic phase is reviewed. Combining local information about structure and dynamics from NMR with long‐range structural information from diffraction allows a comprehensive picture of the material to be developed. Recent work is described that uses first principles calculation of NMR parameters to probe subtle asymmetries in the WO6octahedra that form the structural motif in WO3. NMR is shown to be a highly sensitive probe of local structure, allowing different models derived from high‐quality neutron diffraction studies to be distinguished. The density functional theory (DFT) calculations allow clear correlations between17O chemical shifts and distortions of the structure to be established. Copyright © 2007 John Wiley & Sons, Ltd.
