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.
My work and that of former members of my group has been focussed on computational studies of synthetically relevant organometallic catalysts, especially those used in hydroformylation and cross-coupling reactions (Scheme 1).
To achieve this, we have combined different computational approaches to study the effects of changing the ligands (Scheme 2) on the mechanism of reaction. For many ligands used synthetically, this also means exploring the effects of conformational changes and multiple isomers on the reaction pathway, as well as probing multiple mechanistic possibilities. We extract structural and energetic parameters from these calculations and then explore whether such descriptors could be used to make predictions for other ligands. We collaborate closely with synthetic chemists in academia and industry to test such predictions against experimental reality.
If you would like a more general introduction, have a look at the summary of my ARF project by following this link.
Last updated on 1st October 2014.