A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standa ....A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standard tool for improved modelling of molecular motion, resulting in physically more realistic charge density functions, and hence greater insight into the relationship between properties of crystals and their constituent molecules.Read moreRead less
Electronic and Optical Properties of Doped Titanium Dioxide. Titanium dioxide, is widely used as a white pigment, owing to its high refractive index, second, only after diamond. Yellowing of rutile pigment particles, observed on prolonged exposure to sunlight, is a serious problem that pigment manufacturers would like to overcome. It is proposed that aluminium-doping of rutile limits this discolouration by altering the electronic structure of the rutile particles. This project seeks to identify ....Electronic and Optical Properties of Doped Titanium Dioxide. Titanium dioxide, is widely used as a white pigment, owing to its high refractive index, second, only after diamond. Yellowing of rutile pigment particles, observed on prolonged exposure to sunlight, is a serious problem that pigment manufacturers would like to overcome. It is proposed that aluminium-doping of rutile limits this discolouration by altering the electronic structure of the rutile particles. This project seeks to identify the specific electronic cause of the yellowing process, the nature of the Al defect,it's effect on the electronic structure of rutile, and the electronic perturbations that may occur when other dopants are used.Read moreRead less
Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the prese ....Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the presence of nearby charge, or to acquiring charge themselves. Understanding the nature of these attractions, and the structural changes that they induce eventually results in more accurate computer models. This has relevance to fields that include the architecture of proteins, recognition of signaling molecules in the brain, and drug development.Read moreRead less
Experimental Electron Densities, Crystal Engineering and Molecular Recognition: A Supramolecular Approach to Drug Design. GABA receptors are important therapeutic targets for the treatment of a number of disorders from memory dysfunction, to muscle spasticity and chronic pain. This project is designed to address some of the fundamental questions associated with drug/target interactions. This work will lead to a greater understanding of how the chemical structure of a drug can be tailored to prod ....Experimental Electron Densities, Crystal Engineering and Molecular Recognition: A Supramolecular Approach to Drug Design. GABA receptors are important therapeutic targets for the treatment of a number of disorders from memory dysfunction, to muscle spasticity and chronic pain. This project is designed to address some of the fundamental questions associated with drug/target interactions. This work will lead to a greater understanding of how the chemical structure of a drug can be tailored to produce a more effective compound. The outcomes of this program will highlight Australia as a strong contributing nation in molecular design. It is certain that the outcomes of this program will benefit Australia by providing a much greater level of understanding of the fundamental properties of molecules and how others may be rationally designed to suit a specific role.Read moreRead less
Vertically-aligned Single-walled Carbon Nanotube and Quantum Dot Junctions: A New Concept for Optically-tunable Three-dimensional Information Storage and Processing. The proposed study will have a direct impact to computer science and engineering and may provide new routes for application-oriented optoelectronic devices with outstanding performance. As industry gets closer to the realization of nanoscale applications, there will be a need of people who are educated in nanoscience and nanotechnol ....Vertically-aligned Single-walled Carbon Nanotube and Quantum Dot Junctions: A New Concept for Optically-tunable Three-dimensional Information Storage and Processing. The proposed study will have a direct impact to computer science and engineering and may provide new routes for application-oriented optoelectronic devices with outstanding performance. As industry gets closer to the realization of nanoscale applications, there will be a need of people who are educated in nanoscience and nanotechnology. This project will involve postdoctoral, graduate, undergraduate, high school, and minority students from multidisciplinary backgrounds to work together on the development of a common platform. Read moreRead less
Contributions to the foundations upon which true crystal engineering of functional solids will be based. The emerging area of crystal engineering promises to provide access to sophisticated materials tailored for specific applications. A major thrust of the proposed work is concerned with controlling the interactions and thus the arrangement of small molecular building blocks used to construct such materials. Through a variety of novel approaches that are proposed, we expect that our research wo ....Contributions to the foundations upon which true crystal engineering of functional solids will be based. The emerging area of crystal engineering promises to provide access to sophisticated materials tailored for specific applications. A major thrust of the proposed work is concerned with controlling the interactions and thus the arrangement of small molecular building blocks used to construct such materials. Through a variety of novel approaches that are proposed, we expect that our research work will provide a valuable scientific contribution to the development of crystal engineering, whilst affording an excellent training ground for the sorts of scientists upon whom Australia's future prosperity will depend.Read moreRead less
Cation Ordering - A Strategy to Prepare Multiferroic Oxides. This project will produce new families of functional metal oxides with technologically relevant properties, especially multiferroic behavior. Such materials are highly sort-after in the rapidly emerging field of spintronics. Through comprehensive experimental studies of a number of such materials this project will enhance the ability of industry to develop new and improved materials.
Development of metal probes for the selective recognition of DNA. Transition metal complexes with large aromatic ligands have recently been shown to bind DNA by intercalation. However, controversy continues over their base sequence and groove selectivity. We will synthesise a range of chiral metal complexes and screen these against combinatorial oligonucleotide libraries to determine their base sequence selectivity. The information obtained will help us design better intercalators that can be us ....Development of metal probes for the selective recognition of DNA. Transition metal complexes with large aromatic ligands have recently been shown to bind DNA by intercalation. However, controversy continues over their base sequence and groove selectivity. We will synthesise a range of chiral metal complexes and screen these against combinatorial oligonucleotide libraries to determine their base sequence selectivity. The information obtained will help us design better intercalators that can be used as sensitive molecular probes and may find application as antitumour drugs. Binding interaction between the complex and DNA will be studied by NMR spectroscopy.Read moreRead less
Control of the Enantiomeric Self-Resolution Process. The availability of enantiopure molecules is crucial in chemistry and medicine. Enantiomeric self-resolution on crystallisation provides pure left- and right-handed molecules from 1:1 mixtures of the two. It is the simplest and cheapest means of obtaining enantiopure molecules, but its occurrence in any given case cannot normally be
predicted. The understanding and control of the self-resolution process gained through this project will repre ....Control of the Enantiomeric Self-Resolution Process. The availability of enantiopure molecules is crucial in chemistry and medicine. Enantiomeric self-resolution on crystallisation provides pure left- and right-handed molecules from 1:1 mixtures of the two. It is the simplest and cheapest means of obtaining enantiopure molecules, but its occurrence in any given case cannot normally be
predicted. The understanding and control of the self-resolution process gained through this project will represent a major breakthrough in organic and pharmaceutical chemistry. This technological advance will make pure handed molecules available readily and cheaply, thereby allowing chemical, pharmaceutical and biological developments to be made by Australian industry.
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Crowns, cages and cavities: Insights into host-guest chemistry from experimental charge density analysis of supramolecular crystals. Supramolecular systems - molecular aggregates - underpin the design and development of materials for a vast number of potential applications, in areas as diverse as catalysis, targeted drug delivery, gas storage, chemical separation, electro-optics and nonlinear optics. They also serve as models for complex phenomena such as self-assembly and ligand-receptor bindin ....Crowns, cages and cavities: Insights into host-guest chemistry from experimental charge density analysis of supramolecular crystals. Supramolecular systems - molecular aggregates - underpin the design and development of materials for a vast number of potential applications, in areas as diverse as catalysis, targeted drug delivery, gas storage, chemical separation, electro-optics and nonlinear optics. They also serve as models for complex phenomena such as self-assembly and ligand-receptor binding. Outcomes will impact on several of the nation's articulated research priorities and, through involvement of postdoctoral fellows and postgraduate students in an international collaboration of this nature, the project contributes directly to producing graduates and researchers familiar with state-of-the-art experimental facilities, both within Australia and overseas.Read moreRead less