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Second Order Interactions in Solid State Systems 10.17863/CAM.93240 Bird, Craig Malcolm 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$_{2}$]. University of Cambridge 1995-10 Thesis Doctoral Doctor of Philosophy (PhD) en https://www.repository.cam.ac.uk/handle/1810/345819 https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/7729e52f-dbb4-4911-b7f3-4255fe221af3/download 544bb76ef63949609f526cba9269946f https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/f16a4f20-d43f-42c2-b8ca-67085da6a0cb/download c26df99d6716e162a4f391a668ff6dac https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/2de6c09b-bd59-4de1-b94a-959aba10008b/download 87eda9de84448d1f82354d60eee3eb5f https://www.rioxx.net/licenses/all-rights-reserved/ Interatomic interactions Solid state systems