Nonredox Metal-Ion-Accelerated Olefin Isomerization by Palladium(II) Catalysts: Density Functional Theory (DFT) Calculations Supporting the Experimental Data

作者：Senan, Ahmed M.; Qin, Shuhao; Zhang, Sicheng; Lou, Chenling; Chen, Zhuqi; Liao, Rong-Zhen^*; Yin, Guochuan^*

来源：ACS Catalysis, 2016, 6(7): 4144-4148.

DOI：10.1021/acscatal.6b01061

• olefins
• isomerization
• density functional theory
• energy barrier
• nonredox metal ions

Redox metal-ion-catalyzed olefin isomerization represents one of the important chemical processes. This work illustrates that nonredox metal ions can sharply accelerate Pd(II)-catalyzed olefin isomerization, while Pd(II) alone is very sluggish. Nuclear magnetic resonance (NMR) and ultraviolet visible light (UV-vis) characterizations disclosed that the acceleration effect originates from the formation of heterobimetallic Pd(II) species with added nonredox metal ions, which improves the C-H activation capability of the Pd(II) moiety. Density functional theory (DFT) calculations further confirmed the sharp decrease of the energy barrier in C-H activation by the heterobimetallic Pd(II)/Al(III) species.

• 出版日期2016-7
• 单位华中科技大学