Predicted thermochemistry for chemical conversions of 5-hydroxymethylfurfural.
The thermochemistry of various chemical transformations of 5-hydroxy methyl furfural (HMF) were investigated using highly accurate Gaussian-4 (G4) theory. The conversion of HMF to nonane through aldol condensation, hydrogenation, and hydrogenolysis reactions was found to be thermodynamically favorable. The hydrogenation reactions involving the keto groups in the nonane reaction sequence were found to be enhanced at low temperatures and high pressures of H{sub 2}. The hydrogenation, selective oxidation, and hydration of HMF were also found to be thermodynamically favorable. Gas phase enthalpies of formation of all the intermediate compounds were calculated at the G4 level of theory and compared against existing experimental data.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 992839
- Report Number(s):
- ANL/MSD/JA-67831; TRN: US201022%%582
- Journal Information:
- Chem. Phys. Lett., Vol. 497, Issue Sep. 10, 2010
- Country of Publication:
- United States
- Language:
- ENGLISH
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