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
Cooperativity in Spin Crossover Systems: Memory, Magnetism and Microporosity. Spin-crossover centres are a well known form of inorganic electronic switch for which variation of temperature, pressure and irradiation leads to a change in d-electron configuration and therefore changes to structure, colour and magnetism. Here we aim to synthesise and study a wide variety of new spin-crossover systems where cooperativitiy between centres, induced by careful supramolecular design, will lead to molecul ....Cooperativity in Spin Crossover Systems: Memory, Magnetism and Microporosity. Spin-crossover centres are a well known form of inorganic electronic switch for which variation of temperature, pressure and irradiation leads to a change in d-electron configuration and therefore changes to structure, colour and magnetism. Here we aim to synthesise and study a wide variety of new spin-crossover systems where cooperativitiy between centres, induced by careful supramolecular design, will lead to molecules and materials having memory retention, magnetic ordering and/or microporosity. The significance of these aims covers several fundamental questions in the science of electronic systems. We also identify a number of potential nanochemical switching applications for the unique systems proposed.Read moreRead less
Stuctural analysis of RNA polymerase elongation complexes. RNA polymerase (RNAP) is an essential enzyme in all living cells. Its role is to convert the genetic information stored in genes into a message that can be converted into protein. Many additional factors are required to ensure that this enzyme functions correctly in the cell. The aim of this project is to obtain structural information on a bacterial RNAP complexed with an essential transcription factor called NusA. Using this information ....Stuctural analysis of RNA polymerase elongation complexes. RNA polymerase (RNAP) is an essential enzyme in all living cells. Its role is to convert the genetic information stored in genes into a message that can be converted into protein. Many additional factors are required to ensure that this enzyme functions correctly in the cell. The aim of this project is to obtain structural information on a bacterial RNAP complexed with an essential transcription factor called NusA. Using this information, plus data already obtained on the structure of this enzyme complexed with another essential factor called sigma, we will design small molecules to inhibit the interaction of these essential factors with polymerase. These molecules will serve as leads for the development of new antibiotics.Read moreRead less
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
Polynuclear Spin-Crossover Molecular Switches: Host-Guest Chemistry, Magnetism and Memory. The generation of advanced nanomaterials requires both a control of nanoscale structure and the incorporation of specific properties into that structure. This project will lead to significant new developments in this area, with the assembly of complex molecular systems containing electronic switches. The unique combination of nanoscale switching and guest-binding and/or magnetic ordering in these systems ....Polynuclear Spin-Crossover Molecular Switches: Host-Guest Chemistry, Magnetism and Memory. The generation of advanced nanomaterials requires both a control of nanoscale structure and the incorporation of specific properties into that structure. This project will lead to significant new developments in this area, with the assembly of complex molecular systems containing electronic switches. The unique combination of nanoscale switching and guest-binding and/or magnetic ordering in these systems will lead to entirely new materials properties, leading in turn to fundamental advances in the science of molecular electronics and nanomaterials. Benefits of the research are wide-ranging, and include the development of innovative new technologies for molecular sensing, molecular separations, data storage and visual displays.Read moreRead less
Overcoming the Barriers in the Development of Solid State Materials. A major impact of this proposal shall be in terms of researcher training. By synergistically combining materials chemistry, fundamental physical chemistry, inorganic chemistry, and electrochemistry, this basic program will provide high level training to a new generation of Australian and Irish scientists thus helping to safeguard the economic competitiveness of the countries. Beyond the impact of the fundamental insight into t ....Overcoming the Barriers in the Development of Solid State Materials. A major impact of this proposal shall be in terms of researcher training. By synergistically combining materials chemistry, fundamental physical chemistry, inorganic chemistry, and electrochemistry, this basic program will provide high level training to a new generation of Australian and Irish scientists thus helping to safeguard the economic competitiveness of the countries. Beyond the impact of the fundamental insight into the rational design, structure and behaviour of a new class of solid materials, success in this program will have widespread applications for a variety of strategically important industries and should place Australia and Ireland at the forefront of this technologyRead moreRead less
TiO2 nanoparticle design and photocatalysis applications. The aim is to design nanosized TiO2 photocatalsysts with superior photoactivity using various synthesis paths. Nanosized TiO2 particles will be prepared using sol-gel, aerosol and plasma processing, their physical and chemical properties will be closely studied and their photocatalytic ability will be assessed. Such tailor-made photocatalysts have significant commercial potential value, as they would be highly suitable for the photooxidat ....TiO2 nanoparticle design and photocatalysis applications. The aim is to design nanosized TiO2 photocatalsysts with superior photoactivity using various synthesis paths. Nanosized TiO2 particles will be prepared using sol-gel, aerosol and plasma processing, their physical and chemical properties will be closely studied and their photocatalytic ability will be assessed. Such tailor-made photocatalysts have significant commercial potential value, as they would be highly suitable for the photooxidation of organic compounds and the photoreduction of metal ions in wastewaters. Findings from this work will pave the way for a "green" technology such as photocatalysis to become more efficient and hence a competitive alternative to conventional water treatment methods.Read moreRead less