Mechanistic Understanding of Organometallic Reactions with the Aid of DFT Calculations

Closing Date

31st December 2020*

Applicants should contact the primary supervisor, and submit their Expression of Interest (EOI) and Application as soon as possible.

*unless filled earlier

The Research Project

Transition metal catalysts are now used for the preparation of polymers, new medications and natural products synthesis. To facilitate the design of selective catalytic cycles and to improve the procedures, the mechanisms of the catalytic reactions need to be understood in detail.  The complexity of the mechanisms of these reactions means that experimental findings alone are not capable of fully elucidating mechanisms.

However, computational chemistry by invoking the experimental findings can provide a more complete insight into the mechanism of metal-catalysed reactions. For example, we recently reported that the reactivity of the gold complexes can be extended well beyond direct π-activation. We found that the gold complexes are indeed able to generate electrophiles that are more reactive toward π-activation than a gold complex itself (see: Catal. Sci. Technol., 2019, 9, 1420; J. Am. Chem. Soc. 2016, 138, 14599; Chem. Commun. 2016, 52, 9422; Organometallics 2014, 33, 7318; ACS Catal 2014, 4 , 2896). This project is aimed at investigating the mechanisms of similar processes in which metals are used to serve as a source for generating strong electrophiles which are capable of catalysing reactions such as functionalization of Olefines.

  • The project is open to domestic (Australian and New Zealand) and international candidates
  • The degree must be undertaken on a full-time basis
  • Applicants must already have been awarded a First Class Honours degree or hold equivalent qualifications or relevant and substantial research experience in an appropriate sector
  • Applicants must be able to demonstrate strong research and analytical skills

Applicants from the following disciplines are eligible to apply:

  • Chemistry

See the following web page for entry requirements:

Application Process

Applicants who require more information or are interested in this specific project should first contact the listed Supervisor. Information and guidance on the application process can be found on the Apply Now website.

Information about scholarships is available on the Scholarships webpage.

More Information

Please contact, Alireza Ariafard for further information.