Interplay between Solid-State NMR and Single-Crystal X-Ray Diffraction

Abstract

The complementary relationship between solid-state nuclear magnetic resonance (NMR) spectroscopy and diffraction techniques, specifically single-crystal X-ray diffraction (XRD), is explained and illustrated. It is demonstrated how solid-state NMR and single-crystal XRD can be combined advantageously, allowing structural chemists to investigate the detailed structures of materials in a way that could not be achieved by using a single technique alone. By using few examples involving zeolites and organic host-guest complexes, the importance of a combined approach with solid-state NMR and single-crystal XRD for detailed structural characterization is illustrated. Keywords: solid-state NMR; X-ray diffraction; crystallography; zeolites; host-guest complexes; crystal structure; disorder; dynamics