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This report presents a detailed density functional theory(DFT) study on the difference in regioselectivity for the copolymerization reactions of styrene oxide versus propylene oxide with CO_2 utilizing binary(salen)cobalt(Ⅲ) catalyst systems. This study focuses on the discrepancy of regioselective ring-opening of two terminal epoxides during the copolymerization with CO_2. It was found that the nucleophilic ring-opening of styrene oxide occurred predominantly at the methine C_a―O bond due to the election delocalization of phenyl group to stabilize the transition state for the methine C―O bond cleavage.
This report presents a detailed density functional theory (DFT) study on the difference in regioselectivity for the copolymerization reactions of styrene oxide versus propylene oxide with CO 2 utilizing binary (salen) cobalt (III) catalyst systems. This study focuses on the discrepancy of regioselective ring -opening of two terminal epoxides during the copolymerization with CO_2. It was found that the nucleophilic ring-opening of styrene oxide occurred predominantly at the methine C_a-O bond due to the election delocalization of phenyl group to stabilize the transition state for the methine C -O bond cleavage.