A concise review of computational studies of the carbon dioxide–epoxide copolymerization reactions

Abstract

The production of polycarbonates from carbon dioxide and epoxides is an important route by which CO₂, a waste product with harmful environmental effects, is converted into useful products. Some of these polymers have been commercialized as binders, adhesives, and coatings; low molecular weight polycarbonate polyols are used to prepare polyurethanes and ABA triblock polymers. Of current interest is poly(glycerol carbonate) that may consume excess glycerol that is generated from biodiesel production. This review surveys the use of computational chemistry toward answering questions pertaining to the CO₂–epoxide copolymerization. Emphasis is placed on the thermodynamics of polymer formation, and the kinetics of polymer growth and degradation.