Crystal structure solution of hydrogen bonded systems : a validation and an investigation using historical methodologies followed by a review of crystal structure prediction methodologies to date
Murphy, Sarah Ann
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There are many chemicals that crystallize into more than one form. This phenomenon is called polymorphism. In each form or polymorph, inter and intra-molecular binding differ to varying degrees. As a result of this structural variation, the physical properties of the solid phases may also differ. Even the smallest of changes at the molecular level can result in a significant change in the final adopted crystal structure. Polymorphism in crystal structures allows studies of structure-property relationships since it is only the packing motifs that differ between polymorphs. In this thesis, a ‘computationally assisted’ approach to crystal structure solution was taken. X-ray powder diffraction was used to generate unit cell dimensions and space groups while historical in-house molecular modelling methods were used to generate possible trial structures that would be the starting point for refinement. Finally, a review of the latest methodologies for crystal structure prediction and consideration of polymorphism within the pharmaceutical industry completes this work.