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Mechanism of the Methyltrioxorhenium-Catalyzed Deoxydehydration of Polyols: A New Pathway Revealed

Authors

  • Shuanglin Qu,

    1. College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049 (P.R. China)
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  • Yanfeng Dang,

    1. College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049 (P.R. China)
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  • Mingwei Wen,

    1. College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049 (P.R. China)
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  • Prof. Dr. Zhi-Xiang Wang

    Corresponding author
    1. College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049 (P.R. China)
    • College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049 (P.R. China)
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Abstract

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Polyols pathway probed: Density functional theory computations reveal that the methyltrioxorhenium-catalyzed deoxydehydration of polyols follows pathway C, which is energetically more favorable than the previously proposed pathways A and B (see scheme). In addition to serving as solvent/reductant, the alcohol also acts as a shuttle to greatly facilitate various hydrogen-transfer steps.

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