title: Mechanism of the methyltrioxorhenium-catalyzed deoxydehydration of polyols: a new pathway revealed.
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. In addition to serving as solvent/reductant, the alcohol also acts as a shuttle to greatly facilitate various hydrogen-transfer steps.
authors: College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, PR China.
authors: Shuanglin
authors: S
authors: Qu
authors: Yanfeng
authors: Y
authors: Dang
authors: Mingwei
authors: M
authors: Wen
authors: Zhi-Xiang
authors: ZX
authors: Wang
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D000475:Alkenes / Q000138:chemical synthesis*; D002384:Catalysis; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*; D019163:Reducing Agents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D000438:Alcohols; D000475:Alkenes; D009942:Organometallic Compounds; D011108:Polymers; D019163:Reducing Agents; C024617:polyol; C411866:methyltrioxorhenium VII