Mechanistic Insights into the Carbon Dioxide/Cyclohexene Oxide Copolymerization Reaction: Is One Metal Center Enough?

Identifier:  imarina:5130744

Handle: https://hdl.handle.net/20.500.11797/imarina5130744

Authors:  Gonzalez-Fabra, Joan; Castro-Gomez, Fernando; Kleij, Arjan W; Bo, Carles

Abstract:
A detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by an [Al{amino-tri(phenolate)}]/NBu4I binary catalyst system was performed by using DFT-based methods. Four potential mechanisms (one monometallic and three bimetallic) were considered for the first propagation cycle of the CHO/CO2 copolymer A detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by an [Al{amino-tri(phenolate)}]/NBu4I binary catalyst system was performed by using DFT-based methods. Four potential mechanisms (one monometallic and three bimetallic) were considered for the first propagation cycle of the CHO/CO2 copolymer.