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Investigation of the co-crystallisation of N-heterocycles
Thesis (MSc (Chemistry and Polymer Science))--University of Stellenbosch, 2009.
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| Format: | Thesis |
| Language: | English |
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Stellenbosch : University of Stellenbosch
2009
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| _version_ | 1867613975890362368 |
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| access_status_str | Open Access |
| author | Loots, Leigh-Anne |
| author2 | Barbour, Leonard J. |
| author_browse | Barbour, Leonard J. Loots, Leigh-Anne |
| author_facet | Barbour, Leonard J. Loots, Leigh-Anne |
| author_sort | Loots, Leigh-Anne |
| collection | Thesis |
| dc_rights_str_mv | University of Stellenbosch |
| description | Thesis (MSc (Chemistry and Polymer Science))--University of Stellenbosch, 2009. |
| format | Thesis |
| id | oai:scholar.sun.ac.za:10019.1/4052 |
| institution | Stellenbosch University (South Africa) |
| language | English |
| last_indexed | 2026-06-10T12:44:41.678Z |
| license_str | Other — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from SUNScholar — Stellenbosch University Repository |
| publishDate | 2009 |
| publishDateRange | 2009 |
| publishDateSort | 2009 |
| publisher | Stellenbosch : University of Stellenbosch |
| publisherStr | Stellenbosch : University of Stellenbosch |
| record_format | dspace |
| source_str | SUNScholar — Stellenbosch University Repository |
| spelling | oai:scholar.sun.ac.za:10019.1/4052 Investigation of the co-crystallisation of N-heterocycles Loots, Leigh-Anne Barbour, Leonard J. University of Stellenbosch. Faculty of Science. Dept. of Chemistry and Polymer Science. Crystallization Hydrogen bonding Intermolecular forces Crystal engineering Dissertations -- Chemistry Theses -- Chemistry Chemistry and Polymer Science Thesis (MSc (Chemistry and Polymer Science))--University of Stellenbosch, 2009. Co-crystals are excellent materials for studying intermolecular interactions in the solid-state and can be used to further our knowledge of the balance between strong and weak intermolecular interactions. The O–H∙∙∙∙∙∙Narom synthon was chosen as the focus of this investigation of hydrogen bonding motifs. The starting materials selected all have two hydrogen bond donor and/or acceptor sites for the formation of extended networks. All molecules are also aromatic such that the influence of weaker π∙∙∙∙∙∙π interactions can be included in the study. Two 3x3 grids of related co-crystals were produced from these starting materials and are reported in this thesis as part of an ongoing investigation into a broader set of co-crystals. A part of the work describes the investigation of co-crystals prepared by the combination of related benzenediol and diazine isomers taken from a 3x3 grid. The solid-state structures of each of the six starting materials are discussed briefly to describe the nature of intermolecular interactions involved in the single component crystals. Trends in hydrogen-bonding patterns as well as the weaker interactions identified in the starting materials, can be used to recognise those in the subsequent multi-component crystals. Thirteen co-crystal compounds were obtained, of which twelve structures are novel. Each of these co-crystal structures is discussed in terms of intermolecular interactions and packing in the solid state. Hydrogen-bonding patterns and structural similarities are highlighted in related co-crystal structures as well as between co-crystals and their respective starting materials. The combination of benzenediol isomers with benzodiazine isomers yielded seven novel co-crystal structures in a second 33 grid is reported. The structure of phthalazine, which has not yet been reported, is included in addition to these co-crystals, while the structures of quinazoline and quinoxaline that were retrieved from the CSD are discussed briefly. Co-crystal structures are discussed individually, focusing on the intermolecular interactions that are significant to the structural architecture of the compound. Certain co-crystals that display structural similarities with structures of the 3x3 grid, as well as with co-crystals presented in Chapter 3, are discussed in the relevant sections. Lastly, two extended pyridyl diyne ligands that were synthesised for use in future co-crystallisation studies similar to those reported earlier are briefly highlighted. The crystal structures of the pure compounds and of a hydrate of one of the ligands were obtained and discussed briefly. To date only one of these structures has been reported in the literature. 2009-03-03T10:51:18Z 2010-08-13T13:11:52Z 2009-03-03T10:51:18Z 2010-08-13T13:11:52Z 2009-03 Thesis http://hdl.handle.net/10019.1/4052 en University of Stellenbosch application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf Stellenbosch : University of Stellenbosch |
| spellingShingle | Crystallization Hydrogen bonding Intermolecular forces Crystal engineering Dissertations -- Chemistry Theses -- Chemistry Chemistry and Polymer Science Loots, Leigh-Anne Investigation of the co-crystallisation of N-heterocycles |
| title | Investigation of the co-crystallisation of N-heterocycles |
| title_full | Investigation of the co-crystallisation of N-heterocycles |
| title_fullStr | Investigation of the co-crystallisation of N-heterocycles |
| title_full_unstemmed | Investigation of the co-crystallisation of N-heterocycles |
| title_short | Investigation of the co-crystallisation of N-heterocycles |
| title_sort | investigation of the co crystallisation of n heterocycles |
| topic | Crystallization Hydrogen bonding Intermolecular forces Crystal engineering Dissertations -- Chemistry Theses -- Chemistry Chemistry and Polymer Science |
| url | http://hdl.handle.net/10019.1/4052 |
| work_keys_str_mv | AT lootsleighanne investigationofthecocrystallisationofnheterocycles |