Cooperative Catalysis Mechanism of Brønsted and Lewis Acids from Al(OTf) with Methanol for β-Cellobiose-to-Fructose Conversion: An Experimental and Theoretical Study.

Al-containing catalysts, e.g., Al(OTf), show good catalytic performance toward the conversion of cellulose to fructose in methanol solution.

Coordination of sorbitol to Ga(OTf) in the liquid phase: an experimental and theoretical study.

In a solution of sorbitol (SBT) and Ga(OTf) compounds, the coordination of sorbitol (SBT) to [Ga(OTf)] ( = 0-3) has been investigated, using both ESI-MS spectra and density functional theory (DFT) calculations at the M06/6-311++g(d,p), aug-cc-pvtz level using a polarized continuum model (PCM-SMD). In sorbitol solution, the most stable conformer of sorbitol includes three intramolecular H-bonds, , O2H⋯O4, O4H⋯O6, and O5H⋯O3. Through ESI-MS spectra, in a tetrahydrofuran solution of both SBT and Ga(OTf) compounds, five main species are observed, , [Ga(SBT)], [Ga(OTf)], [Ga(SBT)], [Ga(OTf)(SBT)], and [Ga(OTf)(SBT)].