{"id":{"repo_id":"cambridge","oai_identifier":"oai:www.repository.cam.ac.uk:1810/345819"},"canonical_url":"https://search.dev.ndltd.org/etd/cambridge/oai:www.repository.cam.ac.uk:1810/345819","repository":{"repo_id":"cambridge","name":"Cambridge University","base_url":"https://api.repository.cam.ac.uk/server/oai/request"},"display":{"title":"Second Order Interactions in Solid State Systems","abstract":"Non-covalent interatomic interactions, particularly hydrogen bonds, have been studied through systematic analysis of published crystallographic data, and through the determination of novel crystal structures. Chapters 1-3 give relevant background on crystal structure analysis and describe the available crystallographic databases. Chapters 4 and 5 utilise the Cambridge Structural Database to examine the hydrogen bond acceptor abilities of nitrogen and sulphur. Chapter 4 examines non bonded N---H interactions in the Csp$^{2}$-NR$_{2}$ fragment and, specifically, hydrogen bond formation during the Nsp$^{2}$➔Nsp$^{3}$ transition. Chapter 5 investigates the hydrogen bonds formed by 'univalent' (i.e C=S) and 'divalent' (i.e -S-) sulphur, and compares the results with data for their oxygen analogues. Chapter 6 describes a novel method (NIPMAT) for representing non-bonded interactions in crystal structures. The shortest contacts for each atom in the asymmetric unit to atoms in neighbouring molecules are generated and displayed in a matrix form. A computational method is developed for visually representing and comparing the non-bonded contacts in two different crystal structures. A comparison of pairs of polymorphic structures is used to show how the method is more informative than standard visual or numerical comparisons. Chapter 7 describes eight crystal structures: A sixteen-membered aluminium ring compound, [C$_{33}$H$_{40}$AI$_{4}$N$_{4}$O$_{8}$], a chiral amidolithium tetrahydrofuran complex, [C$_{40}$H$_{52}$LI$_{2}$N$_{2}$O$_{2}$], a hydrogen bonded primary amine-phosphine oxide adduct, [C$_{14}$H$_{27}$N4O4PS], an organic phosphus oxide, [C$_{37}$H$_{38}$NO$_{2}$P], an aqua magnesium complex, [C$_{26}$H$_{50}$MgN$_{14}$O$_{4}$P$_{2}$S$_{2}$], a tetrameric lithium complex, [C$_{60}$H$_{72}$Li$_{4}$N$_{4}$O$_{12}$], lithium dithioato tetramethylethylene diamine [C$_{13}$H$_{23}$LiN$_{4}$S$_{2}$], l,4-dimethoxy-2-(pyrazol-3-yl)-benzene, [C$_{11}$H$_{12}$N$_{2}$O$_{2}$].","abstract_html":"Non-covalent interatomic interactions, particularly hydrogen bonds, have been studied through systematic analysis of published crystallographic data, and through the determination of novel crystal structures. Chapters 1-3 give relevant background on crystal structure analysis and describe the available crystallographic databases. Chapters 4 and 5 utilise the Cambridge Structural Database to examine the hydrogen bond acceptor abilities of nitrogen and sulphur. Chapter 4 examines non bonded N---H interactions in the Csp<span class=\"etd-inline-math\"><sup>2</sup></span>-NR<span class=\"etd-inline-math\"><sub>2</sub></span> fragment and, specifically, hydrogen bond formation during the Nsp<span class=\"etd-inline-math\"><sup>2</sup></span>➔Nsp<span class=\"etd-inline-math\"><sup>3</sup></span> transition. Chapter 5 investigates the hydrogen bonds formed by &#x27;univalent&#x27; (i.e C=S) and &#x27;divalent&#x27; (i.e -S-) sulphur, and compares the results with data for their oxygen analogues. Chapter 6 describes a novel method (NIPMAT) for representing non-bonded interactions in crystal structures. The shortest contacts for each atom in the asymmetric unit to atoms in neighbouring molecules are generated and displayed in a matrix form. A computational method is developed for visually representing and comparing the non-bonded contacts in two different crystal structures. A comparison of pairs of polymorphic structures is used to show how the method is more informative than standard visual or numerical comparisons. Chapter 7 describes eight crystal structures: A sixteen-membered aluminium ring compound, [C<span class=\"etd-inline-math\"><sub>33</sub></span>H<span class=\"etd-inline-math\"><sub>40</sub></span>AI<span class=\"etd-inline-math\"><sub>4</sub></span>N<span class=\"etd-inline-math\"><sub>4</sub></span>O<span class=\"etd-inline-math\"><sub>8</sub></span>], a chiral amidolithium tetrahydrofuran complex, [C<span class=\"etd-inline-math\"><sub>40</sub></span>H<span class=\"etd-inline-math\"><sub>52</sub></span>LI<span class=\"etd-inline-math\"><sub>2</sub></span>N<span class=\"etd-inline-math\"><sub>2</sub></span>O<span class=\"etd-inline-math\"><sub>2</sub></span>], a hydrogen bonded primary amine-phosphine oxide adduct, [C<span class=\"etd-inline-math\"><sub>14</sub></span>H<span class=\"etd-inline-math\"><sub>27</sub></span>N4O4PS], an organic phosphus oxide, [C<span class=\"etd-inline-math\"><sub>37</sub></span>H<span class=\"etd-inline-math\"><sub>38</sub></span>NO<span class=\"etd-inline-math\"><sub>2</sub></span>P], an aqua magnesium complex, [C<span class=\"etd-inline-math\"><sub>26</sub></span>H<span class=\"etd-inline-math\"><sub>50</sub></span>MgN<span class=\"etd-inline-math\"><sub>14</sub></span>O<span class=\"etd-inline-math\"><sub>4</sub></span>P<span class=\"etd-inline-math\"><sub>2</sub></span>S<span class=\"etd-inline-math\"><sub>2</sub></span>], a tetrameric lithium complex, [C<span class=\"etd-inline-math\"><sub>60</sub></span>H<span class=\"etd-inline-math\"><sub>72</sub></span>Li<span class=\"etd-inline-math\"><sub>4</sub></span>N<span class=\"etd-inline-math\"><sub>4</sub></span>O<span class=\"etd-inline-math\"><sub>12</sub></span>], lithium dithioato tetramethylethylene diamine [C<span class=\"etd-inline-math\"><sub>13</sub></span>H<span class=\"etd-inline-math\"><sub>23</sub></span>LiN<span class=\"etd-inline-math\"><sub>4</sub></span>S<span class=\"etd-inline-math\"><sub>2</sub></span>], l,4-dimethoxy-2-(pyrazol-3-yl)-benzene, [C<span class=\"etd-inline-math\"><sub>11</sub></span>H<span class=\"etd-inline-math\"><sub>12</sub></span>N<span class=\"etd-inline-math\"><sub>2</sub></span>O<span class=\"etd-inline-math\"><sub>2</sub></span>].","abstract_has_math":true,"creators":["Bird, Craig Malcolm"],"institution":"University of Cambridge","degree_name":"Doctor of Philosophy (PhD)","degree_level":"Doctoral","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1995,"date_issued":"1995-10","date_published":"1995-10","updated_at":"2026-07-22T22:24:32Z","subjects":["Interatomic interactions","Solid state systems"],"languages":["en"],"rights":[],"rights_urls":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/2de6c09b-bd59-4de1-b94a-959aba10008b/download","https://www.rioxx.net/licenses/all-rights-reserved/"],"identifier_entries":[]},"links":{"outbound_url":"https://doi.org/10.17863/CAM.93240","outbound_label":"DOI","outbound_source":"dc:identifier.doi"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Bird, Craig Malcolm"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.issued","label":"Date","values":["1995-10"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["University of Cambridge"]},{"key":"dc:relation.isreferencedby.uri","label":"Dc Relation Isreferencedby URI","values":["https://www.repository.cam.ac.uk/handle/1810/345819"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type 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Chapters 1-3 give relevant background on crystal structure analysis and describe the available crystallographic databases. Chapters 4 and 5 utilise the Cambridge Structural Database to examine the hydrogen bond acceptor abilities of nitrogen and sulphur. Chapter 4 examines non bonded N---H interactions in the Csp$^{2}$-NR$_{2}$ fragment and, specifically, hydrogen bond formation during the Nsp$^{2}$➔Nsp$^{3}$ transition. Chapter 5 investigates the hydrogen bonds formed by 'univalent' (i.e C=S) and 'divalent' (i.e -S-) sulphur, and compares the results with data for their oxygen analogues. Chapter 6 describes a novel method (NIPMAT) for representing non-bonded interactions in crystal structures. The shortest contacts for each atom in the asymmetric unit to atoms in neighbouring molecules are generated and displayed in a matrix form. A computational method is developed for visually representing and comparing the non-bonded contacts in two different crystal structures. A comparison of pairs of polymorphic structures is used to show how the method is more informative than standard visual or numerical comparisons. Chapter 7 describes eight crystal structures: A sixteen-membered aluminium ring compound, [C$_{33}$H$_{40}$AI$_{4}$N$_{4}$O$_{8}$], a chiral amidolithium tetrahydrofuran complex, [C$_{40}$H$_{52}$LI$_{2}$N$_{2}$O$_{2}$], a hydrogen bonded primary amine-phosphine oxide adduct, [C$_{14}$H$_{27}$N4O4PS], an organic phosphus oxide, [C$_{37}$H$_{38}$NO$_{2}$P], an aqua magnesium complex, [C$_{26}$H$_{50}$MgN$_{14}$O$_{4}$P$_{2}$S$_{2}$], a tetrameric lithium complex, [C$_{60}$H$_{72}$Li$_{4}$N$_{4}$O$_{12}$], lithium dithioato tetramethylethylene diamine [C$_{13}$H$_{23}$LiN$_{4}$S$_{2}$], l,4-dimethoxy-2-(pyrazol-3-yl)-benzene, [C$_{11}$H$_{12}$N$_{2}$O$_{2}$]."]},{"key":"dc:format.checksum.md5","label":"Dc Format Checksum Md5","values":["544bb76ef63949609f526cba9269946f","c26df99d6716e162a4f391a668ff6dac","87eda9de84448d1f82354d60eee3eb5f"]},{"key":"dc:title","label":"Title","values":["Second Order Interactions in Solid State Systems"]}]}],"canonical_facts":{"dc:creator":["Bird, Craig Malcolm"],"dc:date.issued":["1995-10"],"dc:description.abstract":["Non-covalent interatomic interactions, particularly hydrogen bonds, have been studied through systematic analysis of published crystallographic data, and through the determination of novel crystal structures. Chapters 1-3 give relevant background on crystal structure analysis and describe the available crystallographic databases. Chapters 4 and 5 utilise the Cambridge Structural Database to examine the hydrogen bond acceptor abilities of nitrogen and sulphur. Chapter 4 examines non bonded N---H interactions in the Csp$^{2}$-NR$_{2}$ fragment and, specifically, hydrogen bond formation during the Nsp$^{2}$➔Nsp$^{3}$ transition. Chapter 5 investigates the hydrogen bonds formed by 'univalent' (i.e C=S) and 'divalent' (i.e -S-) sulphur, and compares the results with data for their oxygen analogues. Chapter 6 describes a novel method (NIPMAT) for representing non-bonded interactions in crystal structures. The shortest contacts for each atom in the asymmetric unit to atoms in neighbouring molecules are generated and displayed in a matrix form. A computational method is developed for visually representing and comparing the non-bonded contacts in two different crystal structures. A comparison of pairs of polymorphic structures is used to show how the method is more informative than standard visual or numerical comparisons. Chapter 7 describes eight crystal structures: A sixteen-membered aluminium ring compound, [C$_{33}$H$_{40}$AI$_{4}$N$_{4}$O$_{8}$], a chiral amidolithium tetrahydrofuran complex, [C$_{40}$H$_{52}$LI$_{2}$N$_{2}$O$_{2}$], a hydrogen bonded primary amine-phosphine oxide adduct, [C$_{14}$H$_{27}$N4O4PS], an organic phosphus oxide, [C$_{37}$H$_{38}$NO$_{2}$P], an aqua magnesium complex, [C$_{26}$H$_{50}$MgN$_{14}$O$_{4}$P$_{2}$S$_{2}$], a tetrameric lithium complex, [C$_{60}$H$_{72}$Li$_{4}$N$_{4}$O$_{12}$], lithium dithioato tetramethylethylene diamine [C$_{13}$H$_{23}$LiN$_{4}$S$_{2}$], l,4-dimethoxy-2-(pyrazol-3-yl)-benzene, [C$_{11}$H$_{12}$N$_{2}$O$_{2}$]."],"dc:format.checksum.md5":["544bb76ef63949609f526cba9269946f","c26df99d6716e162a4f391a668ff6dac","87eda9de84448d1f82354d60eee3eb5f"],"dc:identifier.doi":["10.17863/CAM.93240"],"dc:identifier.uri":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/7729e52f-dbb4-4911-b7f3-4255fe221af3/download","https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/f16a4f20-d43f-42c2-b8ca-67085da6a0cb/download"],"dc:language":["en"],"dc:publisher.institution":["University of Cambridge"],"dc:relation.isreferencedby.uri":["https://www.repository.cam.ac.uk/handle/1810/345819"],"dc:rights":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/2de6c09b-bd59-4de1-b94a-959aba10008b/download","https://www.rioxx.net/licenses/all-rights-reserved/"],"dc:subject":["Interatomic interactions","Solid state systems"],"dc:title":["Second Order Interactions in Solid State Systems"],"dc:type":["Thesis"],"dc:type.qualificationlevel":["Doctoral"],"dc:type.qualificationname":["Doctor of Philosophy (PhD)"]},"updated_at":"2026-07-22T22:24:32Z"}