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交叉偶联的新兴趋势：基于十二电子 LPd(0) 催化剂、其作用机制和选定应用。

Emerging Trends in Cross-Coupling: Twelve-Electron-Based LPd(0) Catalysts, Their Mechanism of Action, and Selected Applications.

机构信息

Science and Lab Solutions-Chemistry, MilliporeSigma, 6000 North Teutonia Avenue, Milwaukee, Wisconsin53209, United States.

Merck Life Science Pvt Ltd, No-12, Bommasandra-Jigani Link Road, Industrial Area, Bangalore560100, India.

出版信息

Chem Rev. 2022 Dec 14;122(23):16983-17027. doi: 10.1021/acs.chemrev.2c00204. Epub 2022 Oct 3.

DOI:10.1021/acs.chemrev.2c00204
PMID:36190916
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9756297/
Abstract

Monoligated palladium(0) species, LPd(0), have emerged as the most active catalytic species in the cross-coupling cycle. Today, there are methods available to generate the highly active but unstable LPd(0) catalysts from stable precatalysts. While the size of the ligand plays an important role in the formation of LPd(0) during in situ catalysis, the latter can be precisely generated from the precatalyst by various technologies. Computational, kinetic, and experimental studies indicate that all three steps in the catalytic cycle─oxidative addition, transmetalation, and reductive elimination─contain monoligated Pd. The synthesis of precatalysts, their mode of activation, application studies in model systems, as well as in industry are discussed. Ligand parametrization and AI based data science can potentially help predict the facile formation of LPd(0) species.

摘要

单核钯(0)物种 LPd(0)已成为交叉偶联循环中最活跃的催化物种。如今，已经有方法可以从稳定的前体催化剂中生成高活性但不稳定的 LPd(0)催化剂。虽然配体的大小在原位催化过程中 LPd(0)的形成中起着重要作用，但可以通过各种技术从前体催化剂中精确生成 LPd(0)。计算、动力学和实验研究表明，催化循环的三个步骤——氧化加成、转金属化和还原消除——都包含单核 Pd。讨论了前体催化剂的合成、它们的激活方式、在模型体系中的应用研究以及在工业中的应用。配体参数化和基于人工智能的数据科学有可能有助于预测 LPd(0)物种的易形成性。

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