Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling,ACS Catalysis

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Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling
ACS Catalysis ( IF 11.3 ) Pub Date : 2022-06-16 , DOI: 10.1021/acscatal.2c01970
Tobias Gensch ₁ , Sleight R. Smith ₂ , Thomas J. Colacot ₃ , Yam N. Timsina ₃ , Guolin Xu ₃ , Ben W. Glasspoole ₃ , Matthew S. Sigman ₂

Affiliation

In reaction discovery, the search space of discrete reaction parameters such as catalyst structure is often not explored systematically. We have developed a tool set to aid the search of optimal catalysts in the context of phosphine ligands. A virtual library, kraken, which is representative of the monodentate P(III)-ligand chemical space, was utilized as the basis to represent the discrete ligands as continuous variables. Using dimensionality reduction and clustering techniques, we suggested a Phosphine Optimization Screening Set (PHOSS) of 32 commercially available ligands that samples this chemical space completely and evenly. We present the application of this screening set in the identification of active catalysts for various cross-coupling reactions and show how well-distributed sampling of the chemical space facilitates identification of active catalysts. Furthermore, we demonstrate how proximity in ligand space can be a useful guide to further explore ligands when very few active catalysts are known.

中文翻译：

单膦配体交叉偶联筛选装置的设计与应用

在反应发现中，催化剂结构等离散反应参数的搜索空间往往没有得到系统的探索。我们开发了一套工具来帮助在膦配体的背景下寻找最佳催化剂。一个虚拟图书馆，海妖，它代表单齿 P(III)-配体化学空间，被用作将离散配体表示为连续变量的基础。使用降维和聚类技术，我们建议了一个包含 32 种市售配体的膦优化筛选集 (PHOSS)，可以完全均匀地对该化学空间进行采样。我们展示了该筛选集在识别各种交叉偶联反应的活性催化剂中的应用，并展示了化学空间的良好分布采样如何促进活性催化剂的识别。此外，我们展示了当已知的活性催化剂很少时，配体空间的接近性如何成为进一步探索配体的有用指南。

更新日期：2022-06-16

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