Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation |
| |
| Authors: | Yanfei Guan Prof. Steven E. Wheeler |
| |
| Affiliation: | Department of Chemistry, Texas A&M University, College Station, TX, 77842 USA |
| |
| Abstract: | 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 C2-symmetric phosphorus ligand is designed. |
| |
| Keywords: | asymmetric catalysis computational chemistry density functional calculations enantioselectivity ligand design |
|
