Computational Discovery and Optimisation of Organometallic Catalysts

Computational studies of organometallic homogeneous catalysis play an increasingly important role in furthering (and changing) our understanding of catalytic cycles and can help to guide the discovery and evaluation of new catalysts (Angew. Chem. Int. Ed. 2012, 51, 118-122, Chem. Asian J., 2014, 9, 1714-1723).  

Rather than pursuing a purely computational solution of in silico catalyst design and evaluation, an iterative process of mechanistic study, data analysis, prediction and experimentation can accommodate complicated mechanistic manifolds and lead to useful predictions for the discovery and design of suitable catalysts.  

This presentation will use examples drawn from recent work on gold-, palladium-, and rhodium-catalysed reactions to illustrate this process and identify key challenges and bottlenecks to computational predictions.

Link to webpage of speaker: https://feygroupchem.wordpress.com/