氢胺化
化学
配体(生物化学)
催化作用
组合化学
基质(水族馆)
模块化设计
反应条件
有机化学
计算机科学
生物化学
海洋学
操作系统
地质学
受体
作者
Andy A. Thomas,Klaus Speck,Ilia Kevlishvili,Zhaohong Lu,Peng Liu,Stephen L. Buchwald
摘要
Using a mechanically guided ligand design approach, a new ligand (SEGFAST) for the CuH-catalyzed hydroamination reaction of unactivated terminal olefins has been developed, providing a 62-fold rate increase over reactions compared to DTBM-SEGPHOS, the previous optimal ligand. Combining the respective strengths of computational chemistry and experimental kinetic measurements, we were able to quickly identify potential modifications that lead to more effective ligands, thus avoiding synthesizing and testing a large library of ligands. By optimizing the combination of attractive, noncovalent ligand-substrate interactions and the stability of the catalyst under the reaction conditions, we were able to identify a finely tuned hybrid ligand that greatly enables accelerated hydrocupration rates with unactivated alkenes. Moreover, a modular and robust synthetic sequence was devised, which allowed for the practical, gram-scale synthesis of these novel hybrid ligand structures.
科研通智能强力驱动
Strongly Powered by AbleSci AI