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dc.contributor.advisorLeusen, Frank J.J.
dc.contributor.advisorKendrick, John
dc.contributor.authorAsmadi, Aldi*
dc.date.accessioned2010-10-01T15:27:59Z
dc.date.available2010-10-01T15:27:59Z
dc.date.issued2010-10-01T15:27:59Z
dc.identifier.urihttp://hdl.handle.net/10454/4441
dc.description.abstractThe knowledge of the packing behaviour of small organic compounds in crystal lattices is of great importance for industries dealing with solid state materials. The properties of materials depend on how the molecules arrange themselves in a crystalline environment. Crystal structure prediction provides a theoretical approach through the application of computational strategies to seek possible crystal packing arrangements (or polymorphs) a compound may adopt. Based on the chemical diagrams, this thesis investigates polymorphism of several small organic compounds. Plausible crystal packings of those compounds are generated, and their lattice energies are minimised using molecular mechanics and/or quantum mechanics methods. Most of the work presented here is conducted using two software packages commercially available in this field, Polymorph Predictor of Materials Studio 4.0 and GRACE 1.0. In general, the computational techniques implemented in GRACE are very good at reproducing the geometries of the crystal structures corresponding to the experimental observations of the compounds, in addition to describing their solid state energetics correctly. Complementing the CSP results obtained using GRACE with isostructurality offers a route by which new potential polymorphs of the targeted compounds might be crystallised using the existing experimental data. Based on all calculations in this thesis, four new potential polymorphs for four different compounds, which have not yet been determined experimentally, are predicted to exist and may be obtained under the right crystallisation conditions. One polymorph is expected to crystallise under pressure. The remaining three polymorphs might be obtained by using a seeding technique or the utilisation of suitable tailor made additives.en
dc.description.sponsorshipUniversity of Bradforden
dc.language.isoenen
dc.rights<a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/3.0/"><img alt="Creative Commons License" style="border-width:0" src="http://i.creativecommons.org/l/by-nc-nd/3.0/88x31.png" /></a><br />The University of Bradford theses are licenced under a <a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/3.0/">Creative Commons Licence</a>.en
dc.subjectComputational chemistryen
dc.subjectCrystal engineeringen
dc.subjectPolymorphsen
dc.subjectMolecular mechanicsen
dc.subjectQuantum mechanicsen
dc.subjectCrystal structureen
dc.subjectCrystal latticesen
dc.subjectOrganic compoundsen
dc.subjectPolymorphismen
dc.titleCrystal structure prediction. A molecular modellling study of the solid state behaviour of small organic compounds.en
dc.type.qualificationleveldoctoralen
dc.publisher.institutionUniversity of Bradfordeng
dc.publisher.departmentSchool of Pharmacyen
dc.typeThesiseng
dc.type.qualificationnamePhDen
dc.date.awarded2010
refterms.dateFOA2018-07-19T03:59:48Z


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