Abstract
The catalytic isomerization of glucose to fructose has been deemed a vital step in biorefinery, while the isomerization mechanism in alcoholic media still remains ambiguous. Hereby, density functional theory (DFT) calculations were carried out to investigate the isomerization mechanism of glucose over aluminum-based catalysts in methanol media. Al3+ was apt to coordinate with methanol and cyclic β-d-glucose (CDG) to form various complexes. It was found that [Al(CH3O)2(CH3OH)2]+ was the most stable one in +1 charge complexes based on the DFT calculations and ESI-MS experiments. Furthermore, the four-coordination complex [(η2O4,O6-CDG)Al(CH3O)2]+ was predicted to be the most preferable. Ionic species formed between Al3+ and the solvent can further assemble with glucose to catalyze the isomerization. The isomerization proceeds mainly by three steps, including ring-opening, hydride shift, and ring-closing with the migration of H from the C2–H to the O1–H bond (hydride shift) as the rate-determining step. The ...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.