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

机译:甲基三氧or催化多元醇脱氧的机理:揭示新途径

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摘要

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.
机译:探查多元醇途径:密度泛函理论计算表明,甲基三氧or催化的多元醇脱氧脱水遵循途径C,在能量上比先前提出的途径A和B更有利(请参阅方案)。除了用作溶剂/还原剂外,醇还充当梭子,极大地促进了各种氢转移步骤。

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