To obtain a fuller understanding of the motions of molecules and parts of molecules in the solid state. To correlate the activation parameters for such molecular motions with the structures of compounds where these have been determined by X-ray diffraction. This will allow the refinement of molecular mechanics calculations for solids which in turn will assist the design of computer packages that predict how molecules may crystallise. To design and synthesise new and interesting compounds that should show such motions in the solid-state. Such experiments are motivated by the need to test theory against experiment and also to test and develop new experimental methods for the measurement of molecular dynamics in solids.
Most chemical reactions take place in solution.
Some, however, take place in solids. Typically such reactions require the reacting groups to be correctly aligned in the solid before the reaction can occur. Examples of such reactions that we have studied include ring chain tautomerism of heterocycles and a double acyl group migration in a pyrazole system. Intuitive concepts for solution state reactions such as reaction order and molecularity change in the solid-state. There is an enormous scope for studying the kinetics, activation parameters and thereby the factors that influence such reactions by making use of solid-state NMR techniques.