NMR in the solid-state can provide detailed information on structure and dynamics in solid materials. Our research combines the development of new techniques with applications to particular chemical problems. Our focus is bringing together methodological development and practical application, with a particular interest in combining solid-state NMR with complementary experimental techniques, such as X-ray Power Diffraction, and computational methods such as Density Functional Theory and Molecular Dynamics.
Structure and dynamics in organic solids
Solid-state NMR is often an invaluable complement to diffraction-based methods for the characterisation of crystalline solids. This is particularly important for pharmaceutical systems, where the solid forms (polymorphs) and transformations between them must be fully understood. 13C NMR spectra readily distinguish between different solid forms, including amorphous forms lacking long-range ordering. We have a strong track record of collaboration with various pharmaceutical companies (e.g. AstraZeneca, GlaxoSmithKline, Sanofi-Aventis) for developing methods for characterising structure and dynamics in molecular organic solids. Current systems of interest include a range of solvate materials, looking in particular at the changes associated with desolvation, using a combination of 13C NMR to follow overall structural changes and 2H NMR to probe the solvent and its dynamics.
Molecular Dynamics as a bridge between NMR and molecular behaviour
NMR is a sensitive and versatile technique for investigating dynamics in the solid state, capable of observing motion over a wide range of time scales. But although NMR experiments can measure parameters such as rates and energy barriers, they cannot tell us directly about the physical process involved. Molecular dynamics can help us connect the results from solid-state NMR to the underlying processes.
Recent developments such as metadynamics, parallel tempering and potential softening have improved the ability of MD to sample rare events that would usually occur on long time scales (> ns). This should also allow us to investigate processes occurring on the timescales that can be typically explored using NMR.
There are some important questions in solid-state NMR that are still unresolved e.g. what resolution can we hope to achieve in 1H NMR of solids? Very fast sample spinning (spin rates >60 kHz) allows us to obtain modest resolution from this highly-important nucleus. Our understanding of 1H NMR decoupling in the 13C NMR of solids is correspondingly poor. Unfortunately a corresponding theoretical description is very difficult: the dynamics of multiply interacting magnetic nuclei are complex and often intractable. We are developing novel simulation techniques which allow us to simulate what happens in real solids. In collaboration with other NMR groups (notably at Warwick and Lyon), we are combining these “first principles” numerical simulation with careful experimentation to address fundamental problems in solid-state NMR.
Refer to the recent publications pages for links to recent publications, many of which are now freely available through Open Access.
Prospective PhD or postdoctoral applicants can find more information here.