Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation
Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation
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DOI：
10.1002/anie.201704663
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发表时间：
2017-07-24
影响因子：
16.6
通讯作者：
Wheeler, Steven E.
中科院分区：
文献类型：
--
作者：
Guan, Yanfei;Wheeler, Steven E.
一个计算工具包（AARON：一个自动化的新催化剂的反应优化器）的描述，自动化的密度泛函理论（DFT）为基础的筛选手性配体的过渡金属催化反应具有明确的反应机制，但多个立体控制过渡态。这被证明为铑催化的不对称氢化（E）-β-芳基-N-乙酰基酰胺，其中一个新的C-2-对称磷配体的设计。
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.