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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.