Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen‑M (M = Co, Al, Zn)

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 39; pp. 9239 - 9243
• Main Authors: Wang, Ting-Ting, Xie, Yong, Deng, Wei-Qiao
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 02.10.2014

We propose a catalytic mechanism for the cycloaddition of epoxide to carbon dioxide catalyzed by salen-M (M = Co, Zn, Al) based on density functional theory calculations. The catalytic reaction follows a single-site mechanism rather than a bimetallic-site mechanism, which includes four steps: epoxid...