Theoretical Study on Catalyst Activation of Palladacycles in Heck Reaction

✍ Scribed by Chen WANG; Yao FU; Zhe LI; Qing-Xiang GUO

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 230 KB
• Volume: 26
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.200890069

✦ Synopsis

Abstract

A computational study with the B3PW91 density functional theory was carried out on the activation process of palladacycles as catalysts in the Heck reaction. Two possible pathways (i.e. anion reductive cleavage of the Pd–C bond, and olefin insertion into the Pd–C bond followed by β‐H elimination) were taken into consideration. Computational results indicate that the palladacycles are activated via olefin insertion into the Pd–C bond followed by β‐H elimination in the reaction conditions.