Thesis (MSc)--Stellenbosch University, 2011. / ENGLISH ABSTRACT: The primary objective of the work was to investigate the negative thermal expansion of organic materials and to determine the mechanisms governing this phenomenon by using the principles of crystal engineering. To this end, the following three compounds were studied in detail: • 4,4'-Diiodobiphenyl • 4-Iodobenzoic acid • Methyl Paraben The rationale behind this work was to determine the mechanisms responsible for the observed negative thermal expansion and to uncover the structural factors that induce negative thermal expansion. Single-crystal X-ray diffraction was employed as the primary analytical tool, owing to the unique information it can provide regarding intermolecular interactions in the solid state. A total of twenty organic compounds were analysed, of which three exhibited negative thermal expansion. Each compound employs a specific mechanism for negative thermal expansion, two of which are closely related and the third distinct. / AFRIKAANSE OPSOMMING: Die hoof doel van hierdie studie was om ondersoek in te stel in die verskynsel van ‘negative thermal expansion’ in organiese materiale en gevolglik die meganisme vas te stel deur die beginsels van kristalmanipulsie (‘crystal engineering’) te gebruik. Gevolglik was drie organise stowwe ondersoek: • 4,4'-Diiodobiphenyl /4,4'-Diiodobifeniel • 4-Iodobenzoic acid /4-Iodobensoësuur • Methyl Paraben Die redenasie hieragter is om die meganisme verantwoordelik vir die ‘negative thermal expansion’ vas te stel en die verskillende faktore wat bydra tot dit te bevestig. Enkel-kristal diffraksie word benut as die primêre analitiese tegniek as gevolg van die unieke inligting wat verkry kan word met betrekking tot die intermolekulêre interaksies. 'n Totaal van twintig stowwe is geanaliseer waarvan drie die spesifieke termisie eienskap besit. Elk van die drie stowwe het ‘n ander meganisme te vore laat kom waarvan twee baie ooreenstem en die derde verskil.

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