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Issue 12, 2015
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Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction

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Abstract

Linear free energy scaling relationships and volcano plots are common tools used to identify potential heterogeneous catalysts for myriad applications. Despite the striking simplicity and predictive power of volcano plots, they remain unknown in homogeneous catalysis. Here, we construct volcano plots to analyze a prototypical reaction from homogeneous catalysis, the Suzuki cross-coupling of olefins. Volcano plots succeed both in discriminating amongst different catalysts and reproducing experimentally known trends, which serves as validation of the model for this proof-of-principle example. These findings indicate that the combination of linear scaling relationships and volcano plots could serve as a valuable methodology for identifying homogeneous catalysts possessing a desired activity through a priori computational screening.

Graphical abstract: Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction

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Publication details

The article was received on 07 Aug 2015, accepted on 01 Sep 2015 and first published on 02 Sep 2015


Article type: Edge Article
DOI: 10.1039/C5SC02910D
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Citation: Chem. Sci., 2015,6, 6754-6761
  • Open access: Creative Commons BY license
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    Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction

    M. Busch, M. D. Wodrich and C. Corminboeuf, Chem. Sci., 2015, 6, 6754
    DOI: 10.1039/C5SC02910D

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