Dataset of "Fast carbon dioxide–epoxide cycloaddition catalyzed by metal and metal-free ionic liquids for designing non-isocyanate polyurethanes"

The recycling of industrially produced greenhouse gases, such as CO2, into high-value-added chemicals is one of the most relevant strategies for reaching climate targets. A two-step strategy for designing non-isocyanate polyurethanes (NIPUs) from renewable carbon dioxide (CO2) using environmentally friendly conditions and catalysts is investigated. The first reaction step efficiently converts a mono-epoxidized monomer (phenyl glycidyl ether) into cyclic carbonates under mild reaction conditions and supercritical CO2, using imidazolium ionic liquids (ILs) as catalysts into cyclic carbonates. The DFT calculations suggested a comprehensive mechanistic pathway for the IL-catalyzed CO2-epoxy reaction showing a rate-determining step of the initial epoxide ring opening and the direct participation of IL-anions.