Mechanism of the methyltrioxorhenium-catalyzed deoxydehydration of polyols: A new pathway revealed

Shuanglin Qu, Yanfeng Dang, Mingwei Wen, Zhi Xiang Wang

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)3827-3832
Number of pages6
JournalChemistry - A European Journal
Volume19
Issue number12
DOIs
StatePublished - Mar 18 2013

Keywords

  • biomass
  • density functional calculations
  • deoxydehydration
  • hydrogen transfer
  • reaction mechanisms

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