Cowell, Adam (2011)
Ph.D. thesis, University of Birmingham.
The organic solid state appears in a complex number of forms. The design, synthesis and application of solid state organic materials have a big impact upon society, e.g. pharmaceuticals. Traditionally, the process of selecting active pharmaceutical ingredients (APIs) was limited to free drug or accepted salt formulations. The cocrystallisation of APIs with a former molecule significantly increases the developmental options for APIs. Many pharmaceutical solids are prepared as polycrystalline materials in order to deliver favourable physical properties, i.e. solubility, bioavailability and stability. In such cases, the development and application of structure solution techniques via powder X-ray diffraction (pxrd) has played an ever increasing pivotal role. In this thesis a number of new multi-component materials; oxamic acid:nicotinamide, oxamic acid:isonicotinamide, fumaric acid:nicotinamide, maleic acid:nicotinamide and maleic acid:isonicotinamide, will be synthesised, via a number of synthetic methods, and fully structurally characterised. A direct comparison of structures solved by powder and single crystal diffraction, have been made in order to evaluate the reliability of structure solution from pxrd in these types of materials. The thermal behaviour of molecular materials will be presented as significant structural information can be extracted from the anisotropic expansion of molecular materials. In conjunction with the research into new multi-component materials, the structure solution of oxamic acid via pxrd, single X-ray diffraction and neutron diffraction will be investigated. Small organic molecular materials like oxamic acid provide a challenge to the crystallographer due to the similarities in the electron density surrounding each functional group in the molecule.
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