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dc.contributor.advisorHammond, Doctor Robert B.
dc.contributor.advisorOcone, Professor Raffaella
dc.contributor.authorMurphy, Sarah Ann
dc.date.accessioned2019-02-08T11:01:15Z
dc.date.available2019-02-08T11:01:15Z
dc.date.issued2017-12
dc.identifier.urihttp://hdl.handle.net/10399/3449
dc.description.abstractThere 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.en_US
dc.language.isoenen_US
dc.publisherHeriot-Watt Universityen_US
dc.publisherEngineering and Physical Sciencesen_US
dc.rightsAll items in ROS are protected by the Creative Commons copyright license (http://creativecommons.org/licenses/by-nc-nd/2.5/scotland/), with some rights reserved.
dc.titleCrystal structure solution of hydrogen bonded systems : a validation and an investigation using historical methodologies followed by a review of crystal structure prediction methodologies to dateen_US
dc.typeThesisen_US


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