Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory

Yingying Yao; Yao Li; Xiaomin Liu; Xiaochun Zhang; Jianji Wang; Xiaoqian Yao; Suojiang Zhang

doi:10.1016/j.cjche.2015.07.018

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Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory

能源、资源与环境技术 | Updated：2026-01-06

- Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory
- Chinese Journal of Chemical Engineering Vol. 23, Issue 11, Pages: 1894-1906(2015)
- Affiliations：
  
  1. 2 School of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences,Beijing,China,100049
  2. 3 Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Environmental Science, Henan Normal University,Henan,Xinxiang,China,453007
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2015.07.018
  CLC：
- Published：2015
- Accepted：
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Yingying Yao, Yao Li, Xiaomin Liu, Xiaochun Zhang, Jianji Wang, Xiaoqian Yao, Suojiang Zhang. Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory[J]. Chin.J.Chem.Eng., 2015, 23(11): 1894-1906.
DOI：

Yingying Yao, Yao Li, Xiaomin Liu, Xiaochun Zhang, Jianji Wang, Xiaoqian Yao, Suojiang Zhang. Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory[J]. Chin.J.Chem.Eng., 2015, 23(11): 1894-1906. DOI： 10.1016/j.cjche.2015.07.018.

摘要

Abstract

Ionic liquids (ILs) have attractedmany attentions in the dissolution of cellulose due to their unique physicochemical properties as green solvents. However

themechanism of dissolution is still under debate. In this work

computational investigation for themechanisms of dissolution of cellulose in [Bmim]Cl

[Emim]Cl and [Emim]OAc ILs was performed

and itwas focused on the process of breakage of cellulose chain and ring opening using cellobiose as a model molecule. The detailed mechanism and reaction energy barriers were computed for various possible pathways by density functional theoretical method. The key findingwas that ILs catalyze the dissolution process by synergistic effect of anion and cation

which led to the cleavage of cellulose chain and formation of derivatives of cellulose. The investigation on ring opening process of cellobiose suggested that carbene formed in ILs played an important role in the side reaction of cellulose

and it facilitated the formation of a covalent bond between cellulose and imidazolium core. These computation results may provide new perspective to understand and apply ILs for pretreatment of cellulose.

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