Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids

doi:10.1016/j.carres.2019.107882

	Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids
	Ju, Zhaoyang 1,2; Yao, Xiaoqian 2; Luo, Zhifan 3; Cao, Meijuan 3; Xiao, Weihua 1
刊名	CARBOHYDRATE RESEARCH
	2020
卷号	487 页码:9
关键词	Fructose Ionic liquids DFT Interaction Biofuels
ISSN号	0008-6215
DOI	10.1016/j.carres.2019.107882
英文摘要	As a new kind of solvent and catalyst, the functionalized ionic liquids (ILs) had been successfully used in the conversion of fructose to high value-added biofuels. In this work, a detailed density functional theory (DFT) calculation had been carried out to investigate the interactions of fructose-ILs system. To study the effect of different anions and cations on the interaction with fructose, 25 different kinds of functionalized imidazolium-based ILs were calculated by using M06-2X-D3/6-311 + G** level. It was found that the interaction energies of fructose-anions were higher than those of the fructose-cations. The interaction will become stronger for the fructose and ILs when the alkyl chain of imidazolium-based cations was replaced with a functional group (COOH, OH or HSO3). However, when the length of the alkyl chain increased, it will result in a decrease in interaction energy due to the steric effect. In the anions (Y-SO3), the greater electronegativity of SO3 will lead to strong interaction with fructose. Also, this work simulates the interaction of fructose and ion pairs, with the results showing that hydrogen bonds (H-bonds) and Tr-stacking play an important role in the system. The present study provided basic aids to understand the structures and noncovalent interaction of fructose and functionalized ILs as well as the microscopic mechanism of fructose dissolution in the ILs.
资助项目	National Key R&D Program of China[2017YFB0307303] ; National Key R&D Program of China[2016YFE0112800] ; National Natural Science Foundation of China[21776281] ; National Natural Science Foundation of China[31671572] ; National Higher-education Institution General Research and Development Funding[2018TC027]
WOS关键词	HYDROGEN-BONDS ; AB-INITIO ; LIGNOCELLULOSIC BIOMASS ; DIHYDROGEN BOND ; CONVERSION ; MECHANISM ; ACID ; DISSOLUTION ; CELLULOSE ; DFT
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000508915100020
资助机构	National Key R&D Program of China ; National Natural Science Foundation of China ; National Higher-education Institution General Research and Development Funding
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/38868]
专题	中国科学院过程工程研究所
通讯作者	Yao, Xiaoqian; Xiao, Weihua
作者单位	1.China Agr Univ, Coll Engn, Engn Lab AgroBiomass Recycling & Valorizing, Beijing 100083, Peoples R China 2.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, CAS Key Lab Green Proc & Engn, Beijing Key Lab Ion Liquids Clean Proc,Inst Proc, Beijing 100190, Peoples R China 3.Beijing Inst Graph Commun, Beijing Engn Res Ctr Printed Elect, Beijing 102600, Peoples R China
推荐引用方式 GB/T 7714	Ju, Zhaoyang,Yao, Xiaoqian,Luo, Zhifan,et al. Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids[J]. CARBOHYDRATE RESEARCH,2020,487:9.
APA	Ju, Zhaoyang,Yao, Xiaoqian,Luo, Zhifan,Cao, Meijuan,&Xiao, Weihua.(2020).Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids.CARBOHYDRATE RESEARCH,487,9.
MLA	Ju, Zhaoyang,et al."Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids".CARBOHYDRATE RESEARCH 487(2020):9.