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 (see scheme). In addition to serving as solvent/reductant, the alcohol also acts as a shuttle to greatly facilitate various hydrogen-transfer steps.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3827-3832 |
| Number of pages | 6 |
| Journal | Chemistry - A European Journal |
| Volume | 19 |
| Issue number | 12 |
| DOIs | |
| State | Published - Mar 18 2013 |
Keywords
- biomass
- density functional calculations
- deoxydehydration
- hydrogen transfer
- reaction mechanisms
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