Computational Ligand Descriptors for Catalyst Design

Derek Durand, Natalie Fey*

*Corresponding author for this work

Research output: Contribution to journalReview article (Academic Journal)peer-review

249 Citations (Scopus)
1098 Downloads (Pure)


Ligands, especially phosphines and carbenes, can play a key role in modifying and controlling homogeneous organometallic catalysts, and they often provide a convenient approach to fine-tuning the performance of known catalysts. The measurable outcomes of such catalyst modifications (yields, rates, selectivity) can be set into context by establishing their relationship to steric and electronic descriptors of ligand properties, and such models can guide the discovery, optimization, and design of catalysts. In this review we present a survey of calculated ligand descriptors, with a particular focus on homogeneous organometallic catalysis. A range of different approaches to calculating steric and electronic parameters are set out and compared, and we have collected descriptors for a range of representative ligand sets, including 30 monodentate phosphorus(III) donor ligands, 23 bidentate P,P-donor ligands, and 30 carbenes, with a view to providing a useful resource for analysis to practitioners. In addition, several case studies of applications of such descriptors, covering both maps and models, have been reviewed, illustrating how descriptor-led studies of catalysis can inform experiments and highlighting good practice for model comparison and evaluation.
Original languageEnglish
Pages (from-to)6561-6594
Number of pages34
JournalChemical Reviews
Issue number11
Early online date25 Feb 2019
Publication statusPublished - 12 Jun 2019


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