A DFT Exploration of Efficient Catalysts Based on Metal‐Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide

Abstract

AbstractUsing quantum chemistry calculations, we explored the interactions between non‐rare earth metal‐salophen complex (M‐Salen) monomers and propylene oxide (PO) and explored the catalytic mechanisms for the cycloaddition reaction of CO2 to epoxides by the M‐Salen monomers. Our theoretical results demonstrated that a larger binding energy for M‐Salen interacting with PO results in a lower apparent barrier height for the cycloaddition reaction. The CrIII‐Salen monomer possessed the lowest apparent barrier, while the AlIII‐Salen monomer showed the highest barrier along the reaction pathway, which are consistent with experimental results. In addition, a low apparent barrier was found for the ScIII‐Salen monomer, suggesting another potential conjugated microporous polymer catalyst for CO2 conversion.