{"id":{"repo_id":"regina","oai_identifier":"oai:uregina.scholaris.ca:10294/16467"},"canonical_url":"https://search.dev.ndltd.org/etd/regina/oai:uregina.scholaris.ca:10294/16467","repository":{"repo_id":"regina","name":"University of Regina","base_url":"https://uregina.scholaris.ca/server/oai/request"},"display":{"title":"Crystallography of Pharmaceuticals: Ways to improve efficiency and assessing the fragment-based approach for enhanced polymorph discrimination","abstract":"Nuclear magnetic resonance (NMR) crystallography is an emerging method that combines experimental and computational data to perform various characterization tasks, such as structure determination, validation, and refinement. NMR crystallography can be used to determine the crystal structures of chemicals even when other experimental methods, such as X-ray diffraction, cannot. Here, we discuss aspects of computational modeling at the Density Functional Theory (DFT) level. Specifically, we calculated NMR parameters such as magnetic shielding values. Most often, we will be looking at 1H magnetic shielding values, as they are associated with the hydrogen atoms that are regularly involved in the intermolecular interactions needed to form crystalline structures. On occasion, we will also consider 13C magnetic shielding values. With this in mind, we focussed on how we can efficiently determine the crystal structures of small molecule organics at the DFT level but using less computational time and resources. We have considered four organic systems: cocaine, flutamide, AZD8329, and flufenamic acid. After, we will briefly discuss the fragment-based approach for calculating NMR parameters and how this approach allows us to include relativistic effects at the spin-orbit level of theory, which we hope can enhance our ability to distinguish between different polymorphs of a chemical. In this portion of the thesis, we studied three organics: sulfanilamide, theophylline, and cocaine.","abstract_html":"Nuclear magnetic resonance (NMR) crystallography is an emerging method that combines experimental and computational data to perform various characterization tasks, such as structure determination, validation, and refinement. NMR crystallography can be used to determine the crystal structures of chemicals even when other experimental methods, such as X-ray diffraction, cannot. Here, we discuss aspects of computational modeling at the Density Functional Theory (DFT) level. Specifically, we calculated NMR parameters such as magnetic shielding values. Most often, we will be looking at 1H magnetic shielding values, as they are associated with the hydrogen atoms that are regularly involved in the intermolecular interactions needed to form crystalline structures. On occasion, we will also consider 13C magnetic shielding values. With this in mind, we focussed on how we can efficiently determine the crystal structures of small molecule organics at the DFT level but using less computational time and resources. We have considered four organic systems: cocaine, flutamide, AZD8329, and flufenamic acid. After, we will briefly discuss the fragment-based approach for calculating NMR parameters and how this approach allows us to include relativistic effects at the spin-orbit level of theory, which we hope can enhance our ability to distinguish between different polymorphs of a chemical. In this portion of the thesis, we studied three organics: sulfanilamide, theophylline, and cocaine.","abstract_has_math":false,"creators":["Kaur, Navjot"],"institution":"Faculty of Graduate Studies and Research, University of Regina","degree_name":"Master of Science (MSc)","degree_level":"Master's","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":["Widdifield, Cory"],"committee_chairs":[],"committee_members":["Murphy, R. Scott"],"year":2023,"date_issued":"2023-08","date_published":"2023-08","updated_at":"2026-07-24T04:03:47Z","subjects":[],"languages":["en"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier.doi","label":"DOI","values":["https://doi.org/10.82465/4930"],"render_values":[{"text":"https://doi.org/10.82465/4930","href":"https://doi.org/10.82465/4930","code":true}]}]},"links":{"outbound_url":"https://hdl.handle.net/10294/16467","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Widdifield, Cory"]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Murphy, R. 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NMR crystallography can be used to determine the crystal structures of chemicals even when other experimental methods, such as X-ray diffraction, cannot. Here, we discuss aspects of computational modeling at the Density Functional Theory (DFT) level. Specifically, we calculated NMR parameters such as magnetic shielding values. Most often, we will be looking at 1H magnetic shielding values, as they are associated with the hydrogen atoms that are regularly involved in the intermolecular interactions needed to form crystalline structures. On occasion, we will also consider 13C magnetic shielding values. With this in mind, we focussed on how we can efficiently determine the crystal structures of small molecule organics at the DFT level but using less computational time and resources. We have considered four organic systems: cocaine, flutamide, AZD8329, and flufenamic acid. After, we will briefly discuss the fragment-based approach for calculating NMR parameters and how this approach allows us to include relativistic effects at the spin-orbit level of theory, which we hope can enhance our ability to distinguish between different polymorphs of a chemical. In this portion of the thesis, we studied three organics: sulfanilamide, theophylline, and cocaine."]},{"key":"dc:title","label":"Title","values":["Crystallography of Pharmaceuticals: Ways to improve efficiency and assessing the fragment-based approach for enhanced polymorph discrimination"]}]}],"canonical_facts":{"dc:contributor.advisor":["Widdifield, Cory"],"dc:contributor.committeemember":["Murphy, R. Scott"],"dc:creator":["Kaur, Navjot"],"dc:date.accessioned":["2024-10-11T20:04:29Z"],"dc:date.available":["2024-10-11T20:04:29Z"],"dc:date.issued":["2023-08"],"dc:description":["A Thesis Submitted to the Faculty of Graduate Studies and Research In Partial Fulfillment of the Requirements for the Degree of Master of Science in Chemistry, University of Regina. xvii, A29 p."],"dc:description.abstract":["Nuclear magnetic resonance (NMR) crystallography is an emerging method that combines experimental and computational data to perform various characterization tasks, such as structure determination, validation, and refinement. NMR crystallography can be used to determine the crystal structures of chemicals even when other experimental methods, such as X-ray diffraction, cannot. Here, we discuss aspects of computational modeling at the Density Functional Theory (DFT) level. Specifically, we calculated NMR parameters such as magnetic shielding values. Most often, we will be looking at 1H magnetic shielding values, as they are associated with the hydrogen atoms that are regularly involved in the intermolecular interactions needed to form crystalline structures. On occasion, we will also consider 13C magnetic shielding values. With this in mind, we focussed on how we can efficiently determine the crystal structures of small molecule organics at the DFT level but using less computational time and resources. We have considered four organic systems: cocaine, flutamide, AZD8329, and flufenamic acid. After, we will briefly discuss the fragment-based approach for calculating NMR parameters and how this approach allows us to include relativistic effects at the spin-orbit level of theory, which we hope can enhance our ability to distinguish between different polymorphs of a chemical. In this portion of the thesis, we studied three organics: sulfanilamide, theophylline, and cocaine."],"dc:identifier.doi":["https://doi.org/10.82465/4930"],"dc:identifier.uri":["https://hdl.handle.net/10294/16467"],"dc:language.iso":["en"],"dc:publisher":["Faculty of Graduate Studies and Research, University of Regina"],"dc:title":["Crystallography of Pharmaceuticals: Ways to improve efficiency and assessing the fragment-based approach for enhanced polymorph discrimination"],"dc:type":["master thesis"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Master's"],"thesis:degree_name":["Master of Science (MSc)"],"thesis:institution_name":["Faculty of Graduate Studies and Research, University of Regina"]},"updated_at":"2026-07-24T04:03:47Z"}