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

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

doi:10.1002/chem.201204001

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

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

73 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 language	English (US)
Pages (from-to)	3827-3832
Number of pages	6
Journal	Chemistry - A European Journal
Volume	19
Issue number	12
DOIs	https://doi.org/10.1002/chem.201204001
State	Published - Mar 18 2013

Keywords

biomass
density functional calculations
deoxydehydration
hydrogen transfer
reaction mechanisms

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10.1002/chem.201204001

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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.",

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AU - Wen, Mingwei

AU - Wang, Zhi Xiang

PY - 2013/3/18

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N2 - 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.

AB - 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.

KW - biomass

KW - density functional calculations

KW - deoxydehydration

KW - hydrogen transfer

KW - reaction mechanisms

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

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