Hydrogen Abstraction in Chemical, Biochemical and Polymerization Processes. Hydrogen-abstraction reactions are of vital importance in the chemical, biochemical and polymerization processes that occur in everyday life. The objective of the proposed research is to improve our understanding of such reactions. State-of-the-art quantum chemistry calculations will be used to examine a broad range of hydrogen-abstraction reactions, and to obtain accurate information about the factors that influence suc ....Hydrogen Abstraction in Chemical, Biochemical and Polymerization Processes. Hydrogen-abstraction reactions are of vital importance in the chemical, biochemical and polymerization processes that occur in everyday life. The objective of the proposed research is to improve our understanding of such reactions. State-of-the-art quantum chemistry calculations will be used to examine a broad range of hydrogen-abstraction reactions, and to obtain accurate information about the factors that influence such reactions. Building on this work, more detailed case studies will be performed in two important areas: the hydrogen-abstraction steps in biochemical reactions mediated by coenzyme B12, and chain-transfer processes in conventional and controlled free-radical polymerization.Read moreRead less
Switchable and stereocontrolled photoredox catalysis. This project aims to develop new catalytic synthetic reactions for the rapid and more direct functionalisation of organic compounds under mild conditions with the use of visible light. An integrated experimental and computational approach will be used to design potent visible-light photocatalysts that retain the advantages of standard photoredox catalysis but with the added ability to intercept and, thus control, reactive intermediates in sit ....Switchable and stereocontrolled photoredox catalysis. This project aims to develop new catalytic synthetic reactions for the rapid and more direct functionalisation of organic compounds under mild conditions with the use of visible light. An integrated experimental and computational approach will be used to design potent visible-light photocatalysts that retain the advantages of standard photoredox catalysis but with the added ability to intercept and, thus control, reactive intermediates in situ. This will enable the control of stereochemistry in photoredox reactions – not possible with standard catalysts - and establish other useful synthetic transformations. These strategies will make it easier to prepare valuable classes of organic molecules – efficiently, safely, and cost-effectively.
Read moreRead less
Characterising and exploiting hydrogen tunnelling in environmentally and medically important enzymes. Theory and experiment will be used to study environmentally and medically important enzymes, and quantify the role that hydrogen tunnelling plays in their activity. The project will determine the basis of their remarkable ability to catalyse chemical reactions, and to engineer and design more efficient proteins and pharmaceuticals.
Structural and mechanistic studies on manganese systems targeting catalytic water oxidation. Hydrogen fuel production from electricity and water sources, such as seawater, is the goal for this research. The present project addresses a key hurdle to be overcome to make this feasible - efficient water oxidation. This project will 'steal nature's secrets' in this by deciphering and mimicking the efficient natural enzyme process.
Australian Laureate Fellowships - Grant ID: FL170100041
Funder
Australian Research Council
Funding Amount
$2,327,500.00
Summary
Controlling chemical reactions via pH-switchable electrostatic catalysis. This project aims to establish a new approach to catalysis using the electrostatic effects of pH-switchable, charged functional groups. Utilising simple homogeneous catalysts and polymer-supported enzyme-mimicking catalysts, a wide range of target reactions will be studied. The expected outcomes of the project will include a new approach to the design and optimisation of several new classes of catalyst for assembling compl ....Controlling chemical reactions via pH-switchable electrostatic catalysis. This project aims to establish a new approach to catalysis using the electrostatic effects of pH-switchable, charged functional groups. Utilising simple homogeneous catalysts and polymer-supported enzyme-mimicking catalysts, a wide range of target reactions will be studied. The expected outcomes of the project will include a new approach to the design and optimisation of several new classes of catalyst for assembling complex molecules and materials. The project also offers a unique opportunity to train the next generation of chemists in the principles of computer-aided chemical design. The catalysts developed in this project will be able to accelerate and control the chemical reactions used in the synthesis of pharmaceuticals and materials, with significant practical benefits to industry.Read moreRead less
Efficient and convergent first-principles chemical dynamics. This project develops a new method for studying chemical systems using first principles quantum mechanics. The new method can solve a much larger range of chemical problems than its predecessors, allowing detailed and accurate descriptions of reactions and dynamics driven by thermal energy or activated by light.