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Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation
Wang, Li1; Huang, Tengfei1; Chen, Ci1; Zhang, Jinglai1; He, Hongyan2; Zhang, Suojiang2
2016-06-01
Source PublicationJOURNAL OF CO2 UTILIZATION
ISSN2212-9820
Volume14Issue:JUNEPages:61-66
AbstractNumerous binary catalysts of IL/Lewis acid have been developed for the coupling reaction of carbon dioxide and epoxides to form cyclic carbonates with high catalytic activity under benign environment. However, the mechanism is still obscure for most of catalysts. The catalytic mechanism of the binary catalysts hexaalkylguanidinium bromide/ZnBr2 is elucidated by theoretical method in this work to obtain the reason of their high catalytic activity. Owing to the complicated of the binary catalysts, there are lots of possible attack forms. Finally, it is confirmed that the electrophilic attack from the Zn complex and the nucleophilic attack from the Br anion are the essential factors to promote the ring opening of PO. Following the most favorable route, the catalytic activity of different binary catalysts, including the ILs/ZnBr2 and NBu4Br/Zn(salphen), is compared. Moreover, the influence of the bulk of hexaalkylguanidinium salt on the catalytic activity is studied. The catalytic activity is enhanced with the increased bulk of the hexaalkylguanidinium salt. It is expected that our theoretical study would provide valuable clues to further refine the binary catalysts. (C) 2016 Elsevier Ltd. All rights reserved.
KeywordCo2 Hexaalkylguanidinium Bromide Znbr2 Co-catalyst Theoretical Study
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.jcou.2016.02.006
Indexed BySCI
Language英语
WOS KeywordQUATERNARY AMMONIUM-SALTS ; CYCLIC ORGANIC CARBONATES ; IONIC LIQUID CATALYSTS ; AZA-MICHAEL ADDITION ; ALPHA,BETA-UNSATURATED AMIDES ; SUPERCRITICAL CONDITIONS ; CHEMICAL FIXATION ; PROPYLENE-OXIDE ; HENRY REACTION ; DIOXIDE
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) ; Natural Science Foundation of He'nan Province of China(142300410120 ; Science Foundation of Henan Province(14A150034) ; 21476061) ; 152102410029 ; 152102410028)
WOS IDWOS:000376663900007
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21091
Collection多相复杂系统国家重点实验室
Affiliation1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Wang, Li,Huang, Tengfei,Chen, Ci,et al. Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation[J]. JOURNAL OF CO2 UTILIZATION,2016,14(JUNE):61-66.
APA Wang, Li,Huang, Tengfei,Chen, Ci,Zhang, Jinglai,He, Hongyan,&Zhang, Suojiang.(2016).Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation.JOURNAL OF CO2 UTILIZATION,14(JUNE),61-66.
MLA Wang, Li,et al."Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation".JOURNAL OF CO2 UTILIZATION 14.JUNE(2016):61-66.
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