title: Mechanism of the asymmetric hydrogenation of exocyclic α,β-unsaturated carbonyl compounds with an iridium/BiphPhox catalyst: NMR and DFT studies.
abstract: The mechanism of the asymmetric hydrogenation of exocyclic α,β-unsaturated carbonyl compounds with the (aS)-Ir/iPr-BiphPhox catalyst was studied by NMR experiments and DFT computational analyses. Computed optical yields of the asymmetric hydrogenation proceeding by an iridium(I)/iridium(III) mechanism involving a transition state stabilized through two intramolecular hydrogen bonds are in good accordance with the experimental ee values.
authors: School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 (China) http://wanbin.sjtu.edu.cn.
authors: Yuanyuan
authors: Y
authors: Liu
authors: Ilya D
authors: ID
authors: Gridnev
authors: Wanbin
authors: W
authors: Zhang
keywords: NMR spectroscopy; density functional calculations; hydrogenation; iridium; reaction mechanisms