A DFT investigation on interactions between lignin and ionic liquids

The interactions of the lignin model, the lignin oligomer with degree of polymerization n = 2, with 1-butyl-3-methylimidazolium chloride ionic liquid were investigated through DFT calculations in detail. Computational results revealed that lignin dissolution in ionic liquids should be a result of the joint interactions of lignin with anion and cation of ionic liquid, and the formation of ion pair weakens the interactions between lignin and ionic liquid components. Unlike the dominant H-bonds within the lignin–anion interactions, the lignin–cation interactions involve a combination of hydrogen bond and π-stacking. These results would provide mechanistic insights and suggestions for lignocellulosic dissolution in ionic liquids.