DFT methods were used to study the mechanism of methane oxidation using H2O2 over a TiO2 supported Au and Fe-ZSM-5 catalyst to produce CH3OH. DFT+U was employed to improve the model of the oxide surface, framework and framework metal centre in CHA and MFI structures. The catalys…
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A series of novel multi-metallic luminescent Au(I) and Re(I) complexes have been synthesised targeting functionality as cellular imaging and/or therapeutic agents. Both the ligands and their complexes have been characterised by a variety of spectroscopic and spectrometric techni…
The origins of these investigations are in the pursuit of heterocycles containing an N-O bond. This project as a whole focusses on developing earlier chance observations made by previous members of the Knight Research Group. Chapter 2 focusses on the synthesis of isoxazoles: 5-m…
The ‘Silicic Acid Leakage Hypothesis’ (SALH) is a mechanism by which the increased supply of silicic acid to the low latitude ocean allows diatoms (silica producers) to outcompete coccolithophorids (carbonate producers). This would result in a decrease in the export of carbonate…
Salt diapirs are some of the most dynamic geological structures in sedimentary basins and vertical rise through their overburdens leads to the development of complex fault systems. Polygonal fault systems constitute a major structural element of fine-grained sediments in sedimen…
In this investigation, cyclic voltammetry (CV), X-ray photoelectron spectroscopy (XPS) and rotating disc electrode (RDE) measurements of the oxygen reduction reaction (ORR) have been used to explore the complex three-phase Nafion-platinum-electrolyte interface. This interface is…
Small molecules, such as oligopeptides can interact with nucleic acid targets and subsequently stimulate or supress biological functions. The purpose of this thesis was to produce nucleic acid targeting oligopeptides which contain non-natural amino acids as part of their sequenc…
This thesis presents the design, synthesis and physical studies of new structurally-varied cationic oligoheteroaromatic DNA binders in six chapters. Chapter 1 introduces DNA and its importance in modern science such as genetic and medicinal research. The interactions of DNA with…
Marine sedimentation from the Adélie Land continental margin of East Antarctica provides unique high resolution records of Holocene environmental change. The subannually resolved sediment cores MD03-2601 (66°03.07’S, 138°33.43’E) and IODP-318-U1357B (66°24.7990′S, 140°25.5705′E)…
Two projects are involved in this thesis; both of them are about the synthesis and applications of new poly(alkylene sulfide)s. The objective of the first project is the development of new polymeric borane reagents. The goal of second project is to introduce a new strategy for t…
In today's North Atlantic, warm and salty surface waters are transported northwards from the subtropics, releasing their heat and eventually sinking to form a deep southward-flowing water mass. This process in the meridional-vertical plane is termed the Atlantic Meridional Overt…
This thesis targets the selective oxidation of polynuclear aromatic compounds, which is considered as a preliminary step of upgrading of heavy oils, resids and bitumens to higher value materials in the liquid phase using different catalytic systems. Oxidation studies concentrate…
Surfactant templating provides a facile route to mesoporous materials with tuneable architectures, whilst simultaneously allowing control over complementary macro and micro porosity. The impact of these varying physical properties, on both catalyst synthesis and during catalytic…
CuAu/SiO2 catalysts were prepared in a number of ways, the main route being incipient wetness impregnation, but other methods, like deposition precipitation and high dispersion, were also used. Bimetallic and monometallic catalysts were prepared for this investigation and most w…
Supercritical CO2 has been revealed as a green alternative to conventional organic solvents in several chemical reactions. Supercritical CO2 technology (supercritical anti-solvent (SAS) and gas anti-solvent (GAS) precipitation) have been successfully applied to synthesize materi…
This thesis discusses the synthesis, characterisation, and reactivity studies of a range of new chiral calcium complexes supported by various polydentate N-donor ligands and their suitability as catalysts for intramolecular hydroamination. Chapter One outlines the case for devel…
This thesis presents a new family of single-determinantal ab initio electronic structure models ideal for the black-box computational investigation of molecular phenomena. These theories mimic Variational Coupled Cluster and achieve an approximately fulfilled variational upper b…
This thesis presents several new insights into the behaviour and properties of solid organic inclusion compounds and explores some of the potential applications of these properties. The thesis considers the structural properties, X-ray birefringence and crystal growth of urea an…
Catalyzed oxidation of aromatic hydrocarbons with molecular oxygen has been studied for several decades. For example, toluene can be converted into oxidation products such as benzyl alcohol, benzaldehyde, benzoic acid and benzyl benzoate. At present, the principal industrial pro…