CAS OpenIR  > 多相复杂系统国家重点实验室
Insight into the role of weak interaction played in the fixation of CO2 catalyzed by the amino-functionalized imidazolium-based ionic liquids
Chen, Ci1; Ma, Yuan1; Zheng, Danning1; Wang, Li1; Li, Junfeng1; Zhang, Jinglai1; He, Hongyan2; Zhang, Suojiang2
2017-03-01
Source PublicationJOURNAL OF CO2 UTILIZATION
ISSN2212-9820
Volume18Pages:156-163
Abstract

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.

KeywordAmino-functionalized Imidazolium-based Ionic Liquid Co2 Fixation Hydrogen Bond Noncovalent Interactions
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.jcou.2017.01.026
Indexed BySCI
Language英语
WOS KeywordCarbon-dioxide ; Cyclic Carbonate ; Chemical Fixation ; Efficient Catalyst ; Coupling Reaction ; Epoxides ; Cycloaddition ; Dft ; Conversion ; Series
WOS Research AreaChemistry ; Engineering
WOS SubjectChemistry, Multidisciplinary ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(21376063 ; Program for He'nan Innovative Research Team in University(15IRTSTHN005) ; 21476061 ; 21676071)
WOS IDWOS:000397469800017
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22098
Collection多相复杂系统国家重点实验室
Affiliation1.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
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
Insight into the rol(2409KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chen, Ci]'s Articles
[Ma, Yuan]'s Articles
[Zheng, Danning]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chen, Ci]'s Articles
[Ma, Yuan]'s Articles
[Zheng, Danning]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chen, Ci]'s Articles
[Ma, Yuan]'s Articles
[Zheng, Danning]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.