Cover Picture: Acid-Catalyzed Furfuryl Alcohol Polymerization: Characterizations of Molecular Structure and Thermodynamic Properties (ChemCatChem 9/2011)

Authors

  • Dr. Taejin Kim,

    1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
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  • Dr. Rajeev S. Assary,

    1. Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
    2. Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208 (USA)
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  • Dr. Christopher L. Marshall,

    1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
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  • Dr. David J. Gosztola,

    1. Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60439 (USA), Fax: (+1) 630-252-9555
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  • Dr. Larry A. Curtiss,

    Corresponding author
    1. Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
    2. Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60439 (USA), Fax: (+1) 630-252-9555
    • Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
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  • Prof. Peter C. Stair

    Corresponding author
    1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
    2. Department of Chemistry, Northwestern University, Evanston, IL 60208 (USA), Fax: (+1) 847-467-1018
    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (USA)
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Abstract

original image

The cover picture shows furfuryl alcohol polymerization, an important reaction during the mineral acid treatment in aqueous solution. The identities of molecular intermediates and reaction mechanisms during the polymerization were investigated by Raman spectroscopy and density functional theory calculations. Detailed thermochemistry of protonation of furfuryl alcohol, initiation of polymerization, and formation of conjugated dienes and diketonic species were predicted using computational methods. In the Full Paper on p. 1451 ff., Taejin Kim, Rajeev S. Assary et al. report that a strong aliphatic C[DOUBLE BOND]C band in the measured and calculated Raman spectra support the formation of conjugated diene structure, as a result of acid catalyzed furfuryl alcohol polymerization, compared to diketone structure. This combined experimental and theoretical investigation provides a detailed molecular understanding of polymerization during the conversion of biomass to platform chemicals for alternative fuels and industrial chemicals. The initials IACT stand for the Institute for Atom-efficient Chemical Transformations, an Energy Frontier Research Center funded by the U.S. Department of Energy.

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