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.