New insight into a Hf catalyzed CO2 copolymerization reaction

A new paper was published in RT5 in collaboration with an experimental group at the University of Bergen. In this work, DFT calculations were used to determine the mechanism for the copolymerization of cyclohexene oxide with CO₂ catalyzed by a Zr catalyst. Our results suggest that a double epoxide ring-opening is required to facilitate a trans-carbene CO₂ insertion forming a carbonate fragment.

Publication: 2024.11.27, https://pubs.acs.org/doi/full/10.1021/acs.organomet.4c00371