A Theoretically-Guided Optimization of a New Family of Modular P, S-Ligands for Iridium-Catalyzed Hydrogenation of Minimally Functionalized Olefins

A library of modular iridium complexes derived from thioether-phosphite/phosphinite ligands has been evaluated in the asymmetric iridium-catalyzed hydrogenation of minimally functionalized olefins. The modular ligand design has been shown to be crucial in finding highly selective catalysts for each substrate. A DFT study of the transition state responsible for the enantiocontrol in the Ir-catalyzed hydrogenation is also described and used for further optimization of the crucial stereodefining moieties. Excellent enantioselectivities (enantiomeric excess (ee) values up to 99 %) have been obtained for a range of substrates, including E– and Z-trisubstituted and disubstituted olefins, α,β-unsaturated enones, tri- and disubstituted alkenylboronic esters, and olefins with trifluoromethyl substituents.

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J. Margalef, X. Caldentey, E. A. Karlsson, M. Coll, J. Mazuela, O. Pàmies, M. Diéguez, M. A. Pericàs

Chem. Eur. J. 2014, 20, 12201-12214
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