Metallosalens are among the most effective catalysts for the conversion of CO2 into organic carbonates using epoxides as co-substrates. Here we present a detailed DFT analysis of the mechanism for the Zn(salphen) catalyzed formation of cyclic carbonates focusing on a series of different substrates. Beside the general mechanistic features, an explanation for the lethargic behavior of particular substrates (e.g., internal epoxides) is presented. Furthermore, the effect of steric bulk present in terminal epoxides and their influence on the preference of two distinct pathways for ring-opening and closing are discussed. The combined data provide new and valuable information for improved catalyst design and/or development.

CO2 conversion into organic carbonates using a metallosalen catalyst: New insights from DFT analysis

245th National Meeting (2013)

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