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Thermochemistry and Reaction Barriers for the Formation of Levoglucosenone from Cellobiose

Authors

  • Dr. Rajeev S. Assary,

    Corresponding author
    1. Materials Science Division, Argonne National Laboratory, Argonne, IL 60438 (USA), Fax: (+1) 630-252-9555
    2. Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208 (USA)
    • Materials Science Division, Argonne National Laboratory, Argonne, IL 60438 (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 60438 (USA), Fax: (+1) 630-252-9555
    2. Center of Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60438 (USA)
    • Materials Science Division, Argonne National Laboratory, Argonne, IL 60438 (USA), Fax: (+1) 630-252-9555

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Abstract

original image

Cellobiose jumps the barrier: High-level quantum mechanical studies show that the ether bond cleavage in cellobiose occurs through internal hydrogen transfer in the gas phase and that the activation energy required is similar to that required for activating cellulose. The reaction barriers are computed for various pathways for the formation of levoglucosenone from levoglucosan, and the most likely pathway requires a relatively low activation barrier compared to that for the activation of cellobiose.

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