Computational Modelling of Organometallic Reactivity and Catalysis

A PhD position is available in the group of Prof. Stuart Macgregor to work on the computational modelling of organometallic reactivity and catalysis.

Research in the Macgregor applies computational modelling across a wide range of inorganic and organometallic chemistry.  Our work is driven by the desire to gain a fundamental understanding of individual chemically challenging steps such as C-H and C-F activation – and how these processes can then be integrated into practical schemes for metal-mediated organic synthesis and catalysis. Our strategy is to work closely with experimentalists, combining both modelling and observation to gain deeper insight into the mechanisms that make catalysts work. This also ensures that insight from modelling can directly connect to practical outcomes in the lab. End goals of this joint computational and experimental effort range from the valorisation of simple alkanes (e.g. dehydrogenation to alkenes), the development of more efficient methods for the synthesis of pharmaceuticals and new protocols to produce radio-labelled molecules for bioimaging.  

Current areas of active research span transition metal and main group chemistry and both homogeneous catalysis in solution and heterogeneous catalysis using organometallics in the solid state. These include (i) the development of Solid-State Molecular OrganoMetallic Catalysis (SMOM-Cat) based on the reactivity of sigma-alkane complexes in the crystalline solid state (with Prof. Andrew Weller, University of York);^{1, 2} (ii) transition metal-main group heterobimetallic complexes for small molecule activation and catalysis (with Prof. Mike Whittlesey, University of Bath);^3,4 (iii) Ru-catalysed C-H functionalisation targeting heteroaromatic alkylation (with Prof. Igor Larrosa, University of Manchester);⁵

(iv) Masked phosphenium cations as main group catalysts (with Dr Ruth Webster, University of Cambridge);⁶ (v) Transition-metal free C-H functionalisation (with Prof. Mike Ingleson, University of Edinburgh);⁷ (vi) Developing novel Cu catalysts for aromatic halodeboronation targeting radio-labelled molecules for bio-imaging (with Prof. Allan Watson, University of St. Andrews).⁸

The major technique employed in our research is density functional theory (DFT). This is used to model reaction pathways, including not only reactants and products (thermodynamics) but also the fascinating mechanisms made up of short-lived reactive intermediates and transition states (kinetics) that are often difficult or impossible to study experimentally. We also use higher level wavefunction methods and employ an array of electronic structures techniques (including Quantum Theory of Atoms in Molecules, Natural Bond Orbital and Non-Covalent Interaction plots) to gain deeper insight into our computed results. In this way we seek to input into the design of new catalysts that can then be implemented in the lab by our experimental collaborators.

The position will remain open until filled; prompt applications are encouraged and a closing date may be added at a later date.

Applicants should have, or expect to achieve, at least a 2.1 honours degree or a master’s (or international equivalent) in chemistry or a related science or engineering discipline.