Theoretical Study on Pd-Catalyzed Aromatic C-H Bond Activation
作者单位：College of Chemistry Fuzhou University College of Chemical Engineering and Material Quanzhou Normal University 福州大学
会议名称：《中国化学会·第十五届全国有机合成化学学术研讨会》
会议日期：2018年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
关 键 词：Density Functional Theory Pd-Catalyzed C-H Bond Activation
摘 要：Palladium catalysts can achieve cyclometallation of a molecule containing the C-H *** cleavage of C-H bond of the aryl bromide which would form the aromatic C-C bond with the Pd catalysts were reported by Bassoude et *** current work focuses on the reaction mechanisms of Pd-catalyzed C-H and C-H activation of aryl iodide using the density functional theory(DFT) *** results show that under the weak basic condition(KCO) the C-H activation seems relatively easier, while under the strong basic condition(CsCO) the C-H activation seems more *** influence of different ligands in the reactions is discussed as *** reaction undergoes oxidative addition, C-H activation(CMD process) and reductive elimination in *** Pd(0)→Pd(Ⅱ)→Pd(0) catalytic cycle was established for the reaction, and the rate-determining step is C-H activation process.