Thesis (Ph. D.)--University of Missouri-Columbia, 2002. / Typescript. Vita. Includes bibliographical references (leaves 98-103). Also available on the Internet.

Thesis (Ph. D.)--University of Missouri-Columbia, 2002. / Typescript. Vita. Includes bibliographical references (leaves 98-103). Also available on the Internet.

Thesis (Ph. D.)--University of Hong Kong, 1998. / Includes bibliographical references (leaf 300-330).

Thesis (Ph. D.)--University of Hong Kong, 1993.

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Thesis (Ph. D.)--University of Hong Kong, 2002. / Includes bibliographical references (leaves 284-307).

Murrell-Mottram empirical atomistic many-body and Gupta n-body potentials have been used to study various aspects of the cluster chemistry of copper, silver, gold and nickel. Simulated annealing techniques have been used to search for the global minima of the four metals with up to 55 atoms. Icosahedral, decahedral, octahedral, hexagonal closed packed and hexagonal prismatic structures were found. The gold clusters show some rearrangements and distortions from ideal geometries. Polyhedral cluster calculations up to 1 500 atoms predict that icosahedra and truncated octahedra are particularly stable. Calculations on the structures of copper-gold alloy clusters show that gold atoms prefer to occupy the surface of the cluster. A simple approximation to model the passivation of gold clusters by thiol ligands predicts that for 55 atoms the passivated cuboctahedron is more stable than the icosahedron, the reverse of the order for the bare clusters. Molecular dynamics simulations of gold adatoms on the gold (111) surface and of the impact of a 55 atom gold cluster with the gold (111) surface have been performed.

As part of a worldwide effort to develop efficient catalysts for use in organic chemistry and in the synthesis of highly valuable molecules, work performed during the course of my stay in St Andrews has focused on the design and synthesis of new group 11 metal complexes for their applications in catalysis. The aim of this work was to develop new, active and stable, easy to synthesise group 11 complexes and investigate their catalytic activity as well as to try to understand their mode of action. Two different types of complexes were explored in order to develop more active catalysts: the neutral N-Heterocyclic carbene metal complexes and the cationic derivatives. More than 20 new catalysts were developed and their reactivity studied in different catalytic reactions. New hydroxide and tert-butoxide copper(I) or silver(I) complexes were developed and compared to the common NHC metal systems. Overall, the neutral NHC-metal catalysts showed to be highly active in a broad range of applications: in the methylation of amines using CO₂ as a C1 source, in a multicomponent reaction (A³ coupling) and in dual catalysis (hydrophenoxylation). Additionally, mechanistic studies were undertaken to obtain a greater understanding of these transformations and to possibly lead to the design of new generations of catalyst. Regarding the cationic NHC metal complexes, a straightforward methodology was developed leading to a library of highly stable catalysts. Bis-NHC, mixed NHC/ phosphine as well as NHC/pyridine species were efficiently synthesised using thermal or microwave heating, in high purity and yields. In addition, the effect of the presence of two different or identical ligands on catalytic reactivity was investigated in the 3+2 cycloaddition and in the alkynylation of ketones. Insight into the catalytic cycle was obtained via mechanistic studies. These showcased the release of one ligand during the catalytic cycle and the crucial role of this ligand displacement in generating the catalytically relevant active species. The results highlight the importance of understanding the reactivity of catalyst in order to develop new and improved ones.

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Thesis (Ph. D.)--University of Texas at Austin, 2006. / Vita. Includes bibliographical references.