Research Article

A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis

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Science  13 Feb 2015:
Vol. 347, Issue 6223, pp. 737-743
DOI: 10.1126/science.1261043

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Optimizing a catalyst many ways at once

Optimization strategies are often likened to hikes in a hilly landscape. If your goal is to get to the top of the highest hill, and you only take steps toward higher ground, you might never find a peak on a route that requires a preliminary descent. So it is in chemistry, where optimizing each structural feature of a catalyst consecutively might gloss over subtle tradeoffs that in combination offer the best performance. Milo et al. use multidimensional analysis techniques to generate a predictive model of how selectivity depends on multiple characteristics of the catalyst and substrate in a C-N bond-forming reaction (see the Perspective by Lu). They then apply this model to improve the catalyst globally.

Science, this issue p. 737; see also p. 719