articleJournal of the American Chemical SocietyJan 12, 2022Closed access

A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

TGTobias GenschGDGabriel dos Passos GomesPFPascal FriederichEPEllyn PetersTGThéophile Gaudin

University of Utah · Technische Universität Berlin · +6 more institutions

PubMed
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Abstract

The design of molecular catalysts typically involves reconciling multiple conflicting property requirements, largely relying on human intuition and local structural searches. However, the vast number of potential catalysts requires pruning of the candidate space by efficient property prediction with quantitative structure–property relationships. Data-driven workflows embedded in a library of potential catalysts can be used to build predictive models for catalyst performance and serve as a blueprint for novel catalyst designs. Herein we introduce kraken, a discovery platform covering monodentate organophosphorus(III) ligands providing comprehensive physicochemical descriptors based on representative conformer…

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Keywords
  • Chemistry
  • Combinatorial chemistry
  • Nanotechnology
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