酸性咪唑离子液体催化纤维素降解的分子机制
摘要
Based on the mechanism of enzyme-catalyzed degradation of cellulose, the present work provides a clear theoretical model that elucidates how imidazolium-based acidic ionic liquids (ILs) promote the glycosidic bond hydrolysis. DFT calculations show the mechanism detail of the glycosidic bond hydrolysis catalyzed by several typical ILs, including [C<sub>4</sub>SO<sub>3</sub>Hmim]HSO<sub>4</sub>, [C<sub>4</sub>SO<sub>3</sub>Hmim]H<sub>2</sub>PO<sub>4</sub>, [C<sub>4</sub>SO<sub>3</sub>Hmim]Cl, [C<sub>4</sub>SO<sub>3</sub>Hmim]Br and [C<sub>4</sub>COO-Hmim]Cl, and the thermodynamics and dynamics properties of catalytic reactions. The effects of different acidic groups and anion species of ILs on reactivity are also analyzed. The calculated results provide theoretical guide to screen out the efficient IL catalysts for cellulose degradation.