DOI: 10.1016/j.jcou.2017.01.026
Scopus记录号: 2-s2.0-85012075582
论文题名: Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids
作者: Chen C. ; Ma Y. ; Zheng D. ; Wang L. ; Li J. ; Zhang J. ; He H. ; Zhang S.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2017
卷: 18 起始页码: 156
结束页码: 163
语种: 英语
英文关键词: Amino-functionalized imidazolium-based ionic liquid
; CO2 fixation
; Hydrogen bond
; Noncovalent interactions
Scopus关键词: Carbon dioxide
; Catalysis
; Catalyst activity
; Catalysts
; Chemical bonds
; Chlorine compounds
; Density functional theory
; Hydrogen bonds
; Ions
; Liquids
; Negative ions
; Positive ions
; Attractive interactions
; Catalytic efficiencies
; Co-operative effects
; Functionalized ionic liquids
; Imidazolium-based ionic liquid
; Methylimidazolium chloride
; Non-covalent interaction
; Room temperature ionic liquids
; Ionic liquids
英文摘要: The mechanism of coupling reaction of CO2 with propylene oxide (PO) catalyzed by the amino-functionalized 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)-3-methylimidazolium 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. © 2017 Elsevier Ltd. All rights reserved. 资助项目: National Natural Science Foundation of China
; National Natural Science Foundation of China
; National Natural Science Foundation of China
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/52766
Appears in Collections: 影响、适应和脆弱性
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Recommended Citation:
Chen C.,Ma Y.,Zheng D.,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,2017-01-01,18