Premium
Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium‐Catalyzed Asymmetric Hydrogenation
Author(s) -
Guan Yanfei,
Wheeler Steven E.
Publication year - 2017
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201704663
Subject(s) - asymmetric hydrogenation , rhodium , catalysis , density functional theory , transition state , transition metal , chemistry , aryl , ligand (biochemistry) , computational chemistry , quantum chemical , combinatorial chemistry , enantioselective synthesis , molecule , organic chemistry , biochemistry , alkyl , receptor
A computational toolkit (AARON: An automated reaction optimizer for new catalysts) is described that automates the density functional theory (DFT) based screening of chiral ligands for transition‐metal‐catalyzed reactions with well‐defined reaction mechanisms but multiple stereocontrolling transition states. This is demonstrated for the Rh‐catalyzed asymmetric hydrogenation of ( E )‐β‐aryl‐ N ‐acetyl enamides, for which a new C 2 ‐symmetric phosphorus ligand is designed.