Second Order Interactions in Solid State Systems

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 Csp²-NR₂ fragment and, specifically, hydrogen bond formation during the Nsp²➔Nsp³ 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, [C₃₃H₄₀AI₄N₄O₈], a chiral amidolithium tetrahydrofuran complex, [C₄₀H₅₂LI₂N₂O₂], a hydrogen bonded primary amine-phosphine oxide adduct, [C₁₄H₂₇N4O4PS], an organic phosphus oxide, [C₃₇H₃₈NO₂P], an aqua magnesium complex, [C₂₆H₅₀MgN₁₄O₄P₂S₂], a tetrameric lithium complex, [C₆₀H₇₂Li₄N₄O₁₂], lithium dithioato tetramethylethylene diamine [C₁₃H₂₃LiN₄S₂], l,4-dimethoxy-2-(pyrazol-3-yl)-benzene, [C₁₁H₁₂N₂O₂].

Name dc:type.qualificationname

Doctor of Philosophy (PhD)

Level dc:type.qualificationlevel

Doctoral

Grantor dc:publisher.institution

University of Cambridge

Year dc:date.issued

1995

Author dc:creator

• Bird, Craig Malcolm

• Interatomic interactions
• Solid state systems

Licence

• https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/2de6c09b-bd59-4de1-b94a-959aba10008b/download
• https://www.rioxx.net/licenses/all-rights-reserved/

Language dc:language

en

DOI dc:identifier.doi

https://doi.org/10.17863/CAM.93240

OAI identifier oai:identifier

oai:www.repository.cam.ac.uk:1810/345819