Mechanism of the Methyltrioxorhenium‐Catalyzed Deoxydehydration of Polyols: A New Pathway Revealed | Zendy

Qu Shuanglin | Zendy; Dang Yanfeng | Zendy; Wen Mingwei | Zendy; Wang ZhiXiang | Zendy

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

Author(s) -

Qu Shuanglin,

Dang Yanfeng,

Wen Mingwei,

Wang ZhiXiang

Publication year - 2013

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201204001

Subject(s) - chemistry , mechanism (biology) , catalysis , density functional theory , solvent , polyol , combinatorial chemistry , organic chemistry , computational chemistry , philosophy , epistemology , polyurethane

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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