Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 23, Pages 11393-11401Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp20072k
Keywords
-
Funding
- Texas Christian University
Ask authors/readers for more resources
Dissolution of lignocellulose in ionic liquids is a promising route to synthesizing fuels and chemical feedstocks from woody plant materials. While cellulose dissolution is well-understood, less is known about the differences between ionic liquids' interactions with cellulose vs. lignin. This work uses dispersion-corrected density functional theory (DFT-D) to model the interactions of imidazolium chloride ionic liquid anions and cations with (1,4)-dimethoxy-beta-D-glucopyranose and 1-(4-methoxyphenyl)-2-methoxyethanol as models for cellulose and the lignin polyphenol, respectively. The cellulose model preferentially interacts with Cl-, confirming previous experimental and theoretical studies. However, the lignin model has significant pi-stacking and hydrogen bonding interactions with imidazolium cation. These results are robust to changes in the computational details, and suggest that the ionic liquid cations play important roles in tuning the relative solubilities of lignin and cellulose. Calculations predict that the extended pi-systems of benzimidazolium ionic liquids yield stronger interactions with lignin, showing potential for improved lignocellulose solvents.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available