Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation

被引：41

作者：

Guan, Yanfei ^{[1
]}

Wheeler, Steven E. ^{[1
,2
]}

机构：

[1] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA

[2] Univ Georgia, Dept Chem, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2017年 / 56卷 / 31期

基金：

美国国家科学基金会;

关键词：

asymmetric catalysis; computational chemistry; density functional calculations; enantioselectivity; ligand design; AB-INITIO PSEUDOPOTENTIALS; TRANSITION-ELEMENTS; COMPUTATIONAL EVIDENCE; EFFICIENT SYNTHESIS; PROCHIRAL ENAMIDES; PHOSPHORUS LIGANDS; REACTION PATHWAYS; NATURAL-PRODUCTS; FORCE-FIELDS; DESIGN;

D O I：

10.1002/anie.201704663

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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)-beta-aryl-N-acetyl enamides, for which a new C-2-symmetric phosphorus ligand is designed.

引用

页码：9101 / 9105

页数：5

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