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Fernando Castro-Gómez, Giovanni Salassa, Prof. Dr. Arjan W. Kleij and Prof. Dr. Carles Bo A DFT Study on the Mechanism of the Cycloaddition Reaction of CO2 to Epoxides Catalyzed by Zn(Salphen) Complexes Chemistry - A European Journal 19

Article first published online: 19 MAR 2013 | DOI: 10.1002/chem.201203985

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Breaking down barriers: The reaction mechanism for the Zn(salphen)/NBu4X (X=Br, I) mediated cycloaddition of CO2 to six different epoxides affording cyclic carbonate products has been explored in detail by DFT calculations (see figure). The epoxide ring-opening process is a function of the substrate, and for all studied cases the CO2 insertion and ring-closing steps show significantly higher barriers and are rate limiting. The combined results should allow the design and application of more efficient catalysts for organic carbonate formation.

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