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Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn)
Wang, Ting-Ting; Xie, Yong; Deng, Wei-Qiao
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2014-10-02
DOI10.1021/jp506124h
Volume118Issue:39Pages:9239-9243
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDENSITY-FUNCTIONAL THERMOCHEMISTRY ; CARBON-DIOXIDE ; ALTERNATING COPOLYMERIZATION ; CYCLOHEXENE OXIDE ; PROPYLENE-OXIDE ; ALUMINUM PORPHYRIN ; CYCLIC CARBONATES ; ZINC-COMPLEXES ; 3RD-ROW ATOMS ; GA-KR
AbstractWe propose a catalytic mechanism for the cycloaddition of epoxide to carbon dioxide catalyzed by salen-M (M = Co, Zn, Al) based on density functional theory calculations. The catalytic reaction follows a single-site mechanism rather than a bimetallic-site mechanism, which includes four steps: epoxide adsorption by salen-M, ring opening of epoxide, CO2 insertion, and intramolecular rearrangement. Our calculation results showed that the highest reaction barrier for salen-Co catalyst is only 9.94 kcal/mol, which is lower than that of salen-Al (14.38 kcal/mol) and salen-Zn (13.05 kcal/mol). The results indicate that the reaction catalyzed by salen-Al, salen-Co, or salen-Zn can occur at room temperature and atmospheric pressure, which is in agreement with experimental results. The mechanism can be used for the design of a novel catalyst for this reaction.
Language英语
WOS IDWOS:000342651200039
Citation statistics
Cited Times:28[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145515
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Wang, Ting-Ting,Xie, Yong,Deng, Wei-Qiao. Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):9239-9243.
APA Wang, Ting-Ting,Xie, Yong,&Deng, Wei-Qiao.(2014).Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn).JOURNAL OF PHYSICAL CHEMISTRY A,118(39),9239-9243.
MLA Wang, Ting-Ting,et al."Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn)".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):9239-9243.
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