Theoretical study on interactions between lignocellulose components and ionic liquids

2017 2nd International Seminar on Advances in Materials Science and Engineering

Wang, J.^1 ; Zhuang, W.C.^1 ; Shi, X.Q.^1 ; Cao, W.L.^2

School of Chemistry and Chemical Engineering, Xuzhou University of Technology, Xuzhou, China^1

Faculty of Science, Beijing University of Chemical Technology, Beijing, China^2

关键词: 1-Butyl-3-methylimidazolium chloride;    DFT method;    Intermolecular hydrogen bonds;    Pi-stacking;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/231/1/012109/pdf
DOI  :  10.1088/1757-899X/231/1/012109

来源: IOP

【 摘 要 】

Interactions between lignocellulose and ionic liquids have been studied by designed lignocellulose components models, and their complexes with 1-butyl-3-methylimidazolium chloride. All the structures were optimized by DFT methods and hydrogen bonds within lignocelluloses components, and their complexes with 1-butyl-3-methylimidazolium chloride were investigated by AIM calculations. Our calculated results demonstrate that when dissolved in ionic liquids, the stable intermolecular hydrogen bonds and weak π-stacking interactions between ionic liquids and lignocelluloses components reduce the energy of complex systems, which are advantageous for lignocelluloses components dissolution in ionic liquids. Moreover, there are deformation accrued for both lignocelluloses components and ionic liquids, which may be a prerequisite for lignocelluloses components dissolution in ionic liquids.