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Intermolecular proton transfer in cyclic carbonate synthesis from epoxide and carbon dioxide catalyzed by azaphosphatranes: a DFT mechanistic study. Issue 16 (22nd January 2015)
Record Type:
Journal Article
Title:
Intermolecular proton transfer in cyclic carbonate synthesis from epoxide and carbon dioxide catalyzed by azaphosphatranes: a DFT mechanistic study. Issue 16 (22nd January 2015)
Main Title:
Intermolecular proton transfer in cyclic carbonate synthesis from epoxide and carbon dioxide catalyzed by azaphosphatranes: a DFT mechanistic study
Abstract : The activity of azaphosphatranes, novel types of non-metal and solvent-free catalysts for the synthesis of cyclic carbonates from epoxides and CO2, is unraveled by DFT calculations. 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.