The selective removal of oxygen from biomass feedstocks, such as carbohydrates, sugar alcohols and glycerol, is a challenge that must be met in order to produce value-added chemicals and fuels.  A number of groups have recently described homogeneous systems for the deoxydehydration (DODH) of glycols to olefins, employing various reductants and oxo-rhenium catalysts.  We have reported on DODH reactions promoted by sulfite salt reductants and MeReO3 and Z+ReO4- catalysts.  In this presentation we will provide the results of a computational study of the mechanism of these reactions, focusing on the structures and energetics of various probable intermediates and transition states.

Computational investigation of sulfite-driven, oxo-rhenium catalyzed glycol to olefin deoxydehydration

244th National Meeting (2012)

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