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

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Polym. Chem.

Royal Society of Chemistry (RSC)

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      Abstract

      The production of polycarbonates from carbon dioxide and epoxides is an important route by which waste CO 2 is converted into useful products. This review surveys the use of computational chemistry toward understanding this reaction.

      The production of polycarbonates from carbon dioxide and epoxides is an important route by which CO 2, 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 CO 2–epoxide copolymerization. Emphasis is placed on the thermodynamics of polymer formation, and the kinetics of polymer growth and degradation.

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      Most cited references 104

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      Making plastics from carbon dioxide: salen metal complexes as catalysts for the production of polycarbonates from epoxides and CO2.

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        Synthesis of cyclic carbonates from epoxides and CO2

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          Bond dissociation energies of organic molecules.

          In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.
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            Author and article information

            Journal
            PCOHC2
            Polym. Chem.
            Polym. Chem.
            Royal Society of Chemistry (RSC)
            1759-9954
            1759-9962
            2014
            2014
            : 5
            : 13
            : 3949-3962
            10.1039/C4PY00299G
            © 2014
            Product
            Self URI (article page): http://xlink.rsc.org/?DOI=C4PY00299G

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