Organometallic Catalysis in the Solid State

This is a PhD research project in Chemistry and will seek to use computational chemistry to develop the new field of organometallic catalysis in the solid state. This builds on recent advances in the group that have demonstrated our ability to model the structure and reactivity of sigma-alkane complexes of Rh. The project, to be run in collaboration with the experimental group of Andy Weller at Oxford, will aim to support the characterisation of sigma-alkane complexes in the soild state through geometric and electronic structure analyses (e.g. QTAIM, NBO). In addition reactivity in the solid state will also be modelled, including rearrangement processes and C-H activation chemistry. These steps are crucial to developing catalytic transformations of light alkanes in the solid state such as alkene isomerization and dehydrogenation. This project will seek to define the factors controlling this chemistry and in particular what aspects of the solid state lattice that confer stability. The longer term goal is to establish ground rules for the design of new novel solid-state organometallic catalysts.