Chinese scientists provide a clear picture of the cycloaddition of carbon dioxide (CO2) and epoxides promoted by the KI/hydroxyl catalytic system.
Over recent years, the KI/hydroxyl catalytic system has been recognised as one of the most successful and important routes to convert CO2 into value-added chemicals; for example, cyclic carbonates. However, the catalytic mechanism is not clear. In this work, Buxing Han and colleagues from the Chinese Academy of Sciences, Beijing, China, demonstrate a theoretical approach to clarify the catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances. The authors employed density functional theory method to determine the transition structures, rate-determining steps and lowest energy barrier reaction pathways for both gas phase and solvent conditions. It was found that a ternary synergistic catalytic system was formed between the hydroxyl groups, the potassium cation and the iodine anion, I-–(–OH)–K+.
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The catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances for cycloaddition of CO2 with propylene oxide, Jun Ma, Jinli Liu, Zhaofu Zhang and Buxing Han, Green Chem., 2012, DOI: 10.1039/C2GC35711A
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