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We work in the fast-growing field of computer-aided chemical design. We use state-of-the-art quantum chemistry calculations to identify and explain the mechanism, kinetics and thermodynamics of complicated multi-step chemical processes - information that is difficult (often impossible) to obtain via experiment alone. We then use this information to design in-silico new chemical reagents to improve the efficiency of an existing process or, in some cases, allow new chemical products to be made. We work in close collaboration with many experimental groups (including industry), both nationally and internationally, who put our chemical designs into practice. Our particular area of interest is radical chemistry, and especially radical polymerization, and we are members of the ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology.
Michelle Coote has been at the Research School of Chemistry since 2001, following postdoctoral work at the University of Durham, UK (1999-2001).
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Applying quantum-chemical methods to the reactions of larger molecules, such as in free-radical polymerisation, poses a major challenge.
In recent years, the polymer field has been revolutionised by the development of techniques for controlling the molecular weight and architecture of the polymer produced in free-radical polymerisation.
Free radicals contain an unpaired electron and as such are often highly reactive species that are utilised in many chemical and enzymatic reactions, and can also participate in a wide range of unwanted processes such as the degradation of materials and oxidative damage to peptides.
A number of methyl-substituted phenylphosphetanes have been synthesised for an investigation of the stereoselective synthesis of polyphosphines by free-radical polymerization.
More about Quantum Chemical Design of Stereoregular Polyphosphines