Lead Chief Investigator

Michelle L Coote Computational Quantum Chemistry, RSC, Australian National University

Project Title

Quantum Chemical Studies of Chemical Processes

Brief Description for General Publications

We use high-level quantum chemistry calculations to study the mechanism and kinetics of chemical reactions, with a particular emphasis on applications in the field of radical chemistry. Much of this information is difficult to access via experimental work alone, particularly for complex multi-step processes such as polymerization. Using computational chemistry, we can build working kinetic models for use in process optimization and control, and design new and improved reagents for controlling the chemical structure of the resulting product. In the current proposal we aim to computationally-design new hindered amine light stabilizers for polymers, new chain carriers for organic synthesis, improved antioxidants and new agents for controlling the stereochemistry of free radical polymerisation. We also plan to develop new methodology for studying intrinsic bond energies. We have strong collaborative links with experimental groups who put our theoretical designs into practice; hence the work has the potential to lead to practical improvements in the ease and efficiency of chemical reactions.