Complexes of heterocyclic carbenes based on the imidazole ring system are being studied to assess their potential effectivness in a number of catalytic systems.
Nitrogen Activation via 3-Coordinate Molybdenum Complexes (Post-Doctorate)
The activation of dinitrogen (N2) using three-coordinate molybdenum complexes is being investigated using hybrid ONIOM quantum mechanical methods. Finding facile pathways for conversion of atmospheric dinitrogen to synthetically useful products through a molybdenum dimer is the main goal of this project.
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In this ARC-funded project we have developed a state-of-the-art theoretical
approach for predicting highly accurate pKa values of a range of
heterocyclic systems. We are currently working to overcome limitations of
the method and to find ways for applying it to larger and more diverse systems.
