Intermolecular proton transfer in cyclic carbonate synthesis from epoxide and carbon dioxide catalyzed by azaphosphatranes: a DFT mechanistic study†
Abstract
Azaphosphatranes were reportedly efficient and metal-free catalysts for CO2 fixation to epoxides, however, the mechanism remains unclear. DFT investigations reveal that intermolecular proton transfer is essential for the reaction while CO2 insertion into the P–N bond of the catalyst will result in catalytic deactivation.