Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids

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	Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids
	Chen, Ci 1; Ma, Yuan 1; Zheng, Danning 1; Wang, Li 1; Li, Junfeng 1; Zhang, Jinglai 1; He, Hongyan 2; Zhang, Suojiang 2
刊名	JOURNAL OF CO2 UTILIZATION
	2017-03-01
卷号	18 页码:156-163
关键词	Amino-functionalized imidazolium-based ionic liquid CO2 fixation Hydrogen bond Noncovalent interactions
ISSN号	2212-9820
英文摘要	The mechanism of coupling reaction of CO2 with propylene oxide (PO) catalyzed by the aminofunctionalized imidazolium-based ionic liquid is theoretically investigated by the density functional theory (DFT). Although the mechanisms of the fixation of CO2 catalyzed by various room-temperature ionic liquids or functionalized ionic liquids have been theoretically elucidated in previous literatures, it is not totally suitable for the amino-functionalized ionic liquid. First, the 1-(3-aminopropyl)-3methylimidazolium chloride ([APmim] Cl) would react with CO2 to produce the 1-(3-carbamic acid propyl)-3-methylimidazolium chloride ([CAPmim] Cl). Then, [APmim] Cl, [CAPmim] Cl, and combination of them would be employed as the catalyst leading to nine possible routes. Different from the previous work, this work allows a better comprehension of the mechanism by means of a new model that the cooperative effect of two same or different components is considered. Both the interaction between catalyst and reactant and the influence between different catalytic components are considered. Besides the nucleophilic attack of the Cl anion, the [CAPmim](+) cation is taken as the main component to activate the O atom of PO directly leading to the ring-opening. The [APmim](+) cation is utilized to stabilize the [CAPmim](+), which is the most favorable route. The noncovalent interactions (NCI) plot is employed as a tool to analyze the reason of the higher catalytic efficiency of top three favorable routes. The hydrogen bond and dispersive attractive interaction is confirmed to play a determining role in the catalytic activity. (C) 2017 Elsevier Ltd. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Multidisciplinary ; Engineering, Chemical
研究领域[WOS]	Chemistry ; Engineering
关键词[WOS]	CARBON-DIOXIDE ; CYCLIC CARBONATE ; CHEMICAL FIXATION ; EFFICIENT CATALYST ; COUPLING REACTION ; EPOXIDES ; CYCLOADDITION ; DFT ; CONVERSION ; SERIES
收录类别	SCI
语种	英语
WOS记录号	WOS:000397469800017
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/22098]
专题	过程工程研究所_多相复杂系统国家重点实验室
作者单位	1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Chen, Ci,Ma, Yuan,Zheng, Danning,et al. Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids[J]. JOURNAL OF CO2 UTILIZATION,2017,18:156-163.
APA	Chen, Ci.,Ma, Yuan.,Zheng, Danning.,Wang, Li.,Li, Junfeng.,...&Zhang, Suojiang.(2017).Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids.JOURNAL OF CO2 UTILIZATION,18,156-163.
MLA	Chen, Ci,et al."Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids".JOURNAL OF CO2 UTILIZATION 18(2017):156-163.