Mechanism of the methyltrioxorhenium-catalyzed deoxydehydration of polyols: a new pathway revealed.
Mechanism of the methyltrioxorhenium-catalyzed deoxydehydration of polyols: a new pathway revealed.
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DOI：
10.1002/chem.201204001
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发表时间：
2013-03
期刊：
影响因子：
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通讯作者：
Shuanglin Qu;Yanfeng Dang;Mingwei Wen;Zhi‐Xiang Wang
中科院分区：
文献类型：
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作者：
Shuanglin Qu;Yanfeng Dang;Mingwei Wen;Zhi‐Xiang Wang
多元醇途径探测：密度泛函理论计算表明，甲基三氧化铼催化的脱氧脱水的多元醇遵循途径C，这是积极更有利的比以前提出的途径A和B。除了作为溶剂/还原剂外，醇还作为穿梭剂，极大地促进各种氢转移步骤。
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. In addition to serving as solvent/reductant, the alcohol also acts as a shuttle to greatly facilitate various hydrogen-transfer steps.