Department of Chemistry
Researcher:
So-Ming Tong Glenna, Postdoctoral Fellow (tongsm@hku.hk)
Chi-Ming Che, Dr. Hui Wai Haan Chair of Chemistry (cmche@hku.hk)
Project Title:
Electronic Structures of High-Valent Dioxo-Iron Complexes
Project Description:
To investigate the how the ligand affects the electronic structure and hence reaction mechanism of the high-valent iron dioxo complexes
Project Duration:
3 years
Project Significance:
High-valent iron-oxo complexes have been postulated to be key reactive intermediates in biological oxygenation reactions. Biomimicking high-valent iron-oxo complexes have been synthesized and characterized that are able to activate strong bonds such as C-H. Understanding the electronic structures of various iron-oxo complexes could thus help designing useful catalyst for oxygen transfer reactions.
Results Achieved:
We have published a paper on how the coordination number affects the electronic structures of the high-valent iron-dioxo complexes (Eur. J. Inorg. Chem., accepted)
Remarks on the Use of High Performance Computing Clusters:
We have sampled the angle dependence of the energy of the complex. This requires a large number of calculations. The supercomputers allow us to get tens of calculation results within a week.
