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Duer Research Group

 

The method of choice for determining the crystal structure of a solid is usually X-ray diffraction (XRD). This, however, requires the solid to be in the form of a single crystal, which for many solids is impossible. Powder X-ray diffraction (PXRD) is possible but contains much less useful information than XRD.

An interesting alternative is to take an NMR spectrum using one of our CSA recoupling experiment of a powder sample and use the information from chemical shielding tensors to test simulated trial structures from DFT calculations for compatibility. These experiments are being performed on polymorphic forms of pharmaceutically active molecules such as paracetamol, where the different polymorphs have different drug properties such as efficacy and bioavailability. Structural information is important for understanding these properties and is vital in the development of new drug compounds.