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A DFT study on lignin dissolution in imidazolium-based ionic liquids
Zhang, Yaqin1,2; He, Hongyan1,3; Dong, Kun1; Fan, Maohong3; Zhang, Suojiang1
2017
发表期刊RSC ADVANCES
ISSN2046-2069
卷号7期号:21页码:12670-12681
摘要

Density functional theory (DFT), atoms in molecules (AIM) theory, natural bond orbital (NBO) analysis, and reduced density gradient (RDG) analysis were employed to investigate the mechanism of lignin dissolution in imidazolium-based ionic liquids (ILs). Lignin was modeled with guaiacyl glycerol-beta-guaiacyl ether (GG), which is one type of beta-O-4 linked dimers. Hydrogen bonds (H-bonds) are studied specifically and characterized by different methods to evaluate the strength of interaction between ILs and the lignin model compound. From the theoretical results, it is observed that H-bonds between anions and the GG model are stronger than those between cations and the GG model. Also, anions have the strongest interaction at the alpha-OH position of GG, while cations have the strongest interaction at the gamma-OH position of GG. In addition, anions Cl, OAc and MeSO4 have much stronger H-bonding ability than PF6, and the length of the alkyl chain does not have a significant influence on the cation-GG interaction. This work also simulates the interaction between the GG model and ion pairs, with the results suggesting that anions in ion pairs play a key role in forming H-bonds, and cations have a pi-stacking interaction with GG. The calculation data provide the interaction mechanism of lignin dissolution in ILs to some extent.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c6ra27059j
收录类别SCI
语种英语
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; LIGNOCELLULOSIC BIOMASS ; CELLULOSE DISSOLUTION ; MOLECULAR SIMULATION ; ORBITAL METHODS ; HYDROGEN-BONDS ; SOLUBILITY ; CO2 ; EXTRACTION ; CHLORIDE
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
项目资助者National Natural Science Foundation of China(21406230) ; Key Program of National Natural Science Foundation of China(21336002) ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems, IPE, CAS(MPCS-2014-D-04) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase)
WOS记录号WOS:000395934500029
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21992
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Key Lab Green Proc & Engn,State Key Lab Multiphas, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sino Danish Coll, Beijing 100190, Peoples R China
3.Univ Wyoming, Dept Chem & Petr Engn, Laramie, WY 82071 USA
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GB/T 7714
Zhang, Yaqin,He, Hongyan,Dong, Kun,et al. A DFT study on lignin dissolution in imidazolium-based ionic liquids[J]. RSC ADVANCES,2017,7(21):12670-12681.
APA Zhang, Yaqin,He, Hongyan,Dong, Kun,Fan, Maohong,&Zhang, Suojiang.(2017).A DFT study on lignin dissolution in imidazolium-based ionic liquids.RSC ADVANCES,7(21),12670-12681.
MLA Zhang, Yaqin,et al."A DFT study on lignin dissolution in imidazolium-based ionic liquids".RSC ADVANCES 7.21(2017):12670-12681.
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