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
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
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.
Read moreRead less
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
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
Molecular Framework Materials: Nanoporosity and Anomalous Thermal Expansion. The design and construction of advanced nanomaterials represents both a key area of fundamental research and a critical step in the push towards smarter and more efficient high-level technologies. Here we explore the strategic assembly of molecular materials that have entirely new and highly useful properties, namely, nanoporosity and anomalous thermal expansion. This innovative work will lead to important fundamental ....Molecular Framework Materials: Nanoporosity and Anomalous Thermal Expansion. The design and construction of advanced nanomaterials represents both a key area of fundamental research and a critical step in the push towards smarter and more efficient high-level technologies. Here we explore the strategic assembly of molecular materials that have entirely new and highly useful properties, namely, nanoporosity and anomalous thermal expansion. This innovative work will lead to important fundamental advances in nanoscience and will forge deep understandings of how materials properties relate to nanoscale structure. These advances will spur a wide range of important new technologies, with application of the materials in molecular separations and sensing, clean energy storage, electronics and photonics.Read moreRead less
Advanced Molecular Nanomaterials. The design and construction of advanced nanomaterials is a key step in the push towards smarter and more efficient high-level technologies. Here we mount a major research program into the strategic assembly of molecular nanomaterials that have entirely new and highly useful properties. This innovative work will lead to important fundamental advances in nanoscience and will forge deep understandings of how materials properties relate to nanoscale structure. Th ....Advanced Molecular Nanomaterials. The design and construction of advanced nanomaterials is a key step in the push towards smarter and more efficient high-level technologies. Here we mount a major research program into the strategic assembly of molecular nanomaterials that have entirely new and highly useful properties. This innovative work will lead to important fundamental advances in nanoscience and will forge deep understandings of how materials properties relate to nanoscale structure. These advances will spur a wide range of important new technologies, with application of the materials in electronics, photonics, molecular sensing, drug synthesis and purification, clean energy and the controlled release of agrochemicals and pharmaceuticals.Read moreRead less
Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program inv ....Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program involving a synergy between software development and visualization, and sophisticated modelling of the detailed nature of molecular crystals, the project contributes directly to producing researchers familiar with state-of-the-art theoretical and computational techniques, and well equipped to match the needs of one of the nation's articulated research priorities.Read moreRead less