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Dr Natalie Fey

Computational Inorganic Chemistry

Transition metal complexes catalyse many reactions important in synthetic organic and organometallic chemistry. However, we rarely have a quantitative understanding of what will happen when we change the input variables (ligands, substrates, experimental conditions) in a catalytic reaction and new catalysts are usually discovered by chance or after extensive experimental screening and optimisation of the reaction conditions.

Thanks to the development of increasingly powerful computers, the detailed theoretical study of synthetically relevant organometallic chemistry now lies within our reach. Modern quantum chemistry can be used to investigate the mechanism of reactions directly and allows us to use the computer to test the effect of changing input variables. The results of this computational work can be compiled into accessible databases, which can then be analysed to make predictions for novel catalysts. This enables us, for any given catalyst, to determine the optimum set of variables to achieve a desired outcome.

Research keywords

  • transition metal complexes
  • organometallic chemistry
  • catalytic reactions
  • catalysis
  • quantum chemistry