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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

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MurphySA__1217_eps.pdf (6.638Mb)
Date
2017-12
Author
Murphy, Sarah Ann
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Abstract
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.
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http://hdl.handle.net/10399/3449
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©Heriot-Watt University, Edinburgh, Scotland, UK EH14 4AS.

Maintained by the Library
Tel: +44 (0)131 451 3577
Library Email: libhelp@hw.ac.uk
ROS Email: open.access@hw.ac.uk

Scottish registered charity number: SC000278

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AboutCopyright
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