Computational studies of the thermochemistry for conversion of glucose to levulinic acid.


The thermochemistry of the conversion of glucose to levulinic acid through fructofuranosyl intermediates is investigated using the high-level ab initio methods G4 and G4MP2. The calculated gas phase reaction enthalpies indicate that the first two steps involving water molecule elimination are highly endothermic, while the other steps, including additional… (More)
DOI: 10.1021/jp101418f