Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 31, Pages 8754-8760Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp204371g
Keywords
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Funding
- U.S. Department of Energy [DE-AC0206CH11357]
- Institute for Atom-efficient Chemical Transformations (TACT)
- U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences
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The isomerization of glyceraldehyde to dihydroxy acetone catalyzed by the active site of Sn-beta zeolite is investigated using the B3LYP density functional and MP2 levels of theory. Structural studies were aimed to understanding the binding modes of glyceraldehyde with the active site, and the detailed free energy landscape was computed for the isomerization process. The rate-limiting step for the isomerization is the 1,2-hydride shift, which is enhanced by the active participation of the hydroxyl group in the hydrolyzed Sn-beta active site analogues to the one seen in the xylose isomerase. On the basis of the assessment of the activation barriers for isomerization by the Sn, Zr, Ti, and Si zeolite models, the activity of the catalysts are in the order of Sn > Zr > Ti > Si in aqueous dielectric media.
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