Data-powered augmented volcano plots for homogeneous catalysis.

Chemical Science
Matthew WodrichClemence Corminboeuf

Abstract

Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithms we explore trends surrounding the thermodynamics of a model hydroformylation reaction catalyzed by group 9 metals bearing phosphine ligands. Specifically, we introduce "augmented volcano plots" as a means to easily visualize the similarity of each catalyst's complete catalytic cycle energy profile to that of a hypothetical ideal reference profile without relying upon linear scaling relationships. In addition to quickly identifying catalysts that most closely match the ideal thermodynamic catalytic cycle energy profile, these maps also enable a more refined comparison of closely lying species in standard volcano plots. For the reaction studied here, they inherently uncover the presence of multiple sets of scaling relationships differentiated by metal type, where iridium catalysts follow distinct relationships from cobalt/rhodium catalysts and have profiles that more closely match the ideal thermodynamic profile. Reconstituted molecular volcano plots confirm the findings of th...Continue Reading

References

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Sep 1, 2016·Chemical Science·Matthew D WodrichClémence Corminboeuf
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Feb 1, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Dexin GuanSimon B Duckett

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Citations

Feb 12, 2021·Accounts of Chemical Research·Matthew D WodrichClemence Corminboeuf

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Software Mentioned

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GoodVibes
OpenBabel
scikit
SNE
QMLCode
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