Multinuclear NMR Spectroscopy of Inorganic Materials

Although the solid state is usually defined by long-range order, it is often the deviation from this periodicity that provides the interesting physical and chemical properties of materials. In these cases, understanding the structure of a material on different lengthscales and over different timescales is vital. NMR spectroscopy offers an ideal probe for understanding the local structural environment, and is complementary to diffraction-based approaches. Furthermore, the link between average structure and local structure can be aided by first-principles calculations and the prediction of NMR parameters using computation. This is particularly useful for inorganic materials, where much less data exists in the literature to aid spectral assignment and interpretation, and many more nuclei are of interest. Here, we will explore the combined use of advanced NMR methodology and state-of-the-art periodic calculations to understand local structure, disorder and chemical reactivity in a range of inorganic materials, including microporous solids and ceramics. Of particular interest is the use of 17O NMR spectroscopy, where the low natural abundance of this only NMR-active isotope of O (0.037%) requires expensive isotopic enrichment. General goals of the work therefore include
1. The development and application of cost-effective and atom-efficient methods for 17O enrichment of ceramics and microporous solids.
2. Optimisation of state-of-the-art NMR methodology aimed at improving sensitivity and resolution.
3. Use of first-principles DFT calculations and new methods for generating structural models.
4. Application of these methods to oxide ceramics, zeolites and metal-organic frameworks to understand local structure, disorder and chemical reactivity.