Department of Chemistry, Durham University, South Road, Durham DH1 3LE, UK.
Magn Reson Chem. 2007 Dec;45 Suppl 1:S144-55. doi: 10.1002/mrc.2128.
The use of solid-state (17)O NMR to determine local chemical environment and to characterise oxygen dynamics is illustrated in studies of zirconium tungstate, ZrW(2)O(8), and tungsten oxide, WO(3). Simple 1D magic-angle spinning (MAS) NMR allows the chemical environments in ZrW(2)O(8) to 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 WO(6) octahedra that form the structural motif in WO(3). 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 between (17)O chemical shifts and distortions of the structure to be established.
利用固态（17）O NMR 来确定局部化学环境并对氧动力学进行特征描述的方法，在对钨酸锆（ZrW（2）O（8））和三氧化钨（WO（3））的研究中得到了例证。简单的一维魔角旋转（MAS）NMR 允许对 ZrW（2）O（8）中的化学环境进行容易的特征描述，并且使用一维和二维实验的组合来对其立方相中的氧动力学进行特征描述的方法得到了综述。将 NMR 中关于结构和动力学的局部信息与衍射中关于结构的远程信息相结合，可以得到对该材料的全面了解。本文描述了使用基于第一性原理的 NMR 参数计算来探测在 WO（6）八面体中形成 WO（3）结构基元的微妙不对称性。NMR 被证明是一种对局部结构非常敏感的探针，可以区分来自高质量中子衍射研究的不同模型。密度泛函理论（DFT）计算允许建立（17）O 化学位移与结构畸变之间的明确相关性。
