DICP OpenIR
Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn)
Wang, Ting-Ting; Xie, Yong; Deng, Wei-Qiao
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2014-10-02
DOI10.1021/jp506124h
118期:39页:9239-9243
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]DENSITY-FUNCTIONAL THERMOCHEMISTRY ; CARBON-DIOXIDE ; ALTERNATING COPOLYMERIZATION ; CYCLOHEXENE OXIDE ; PROPYLENE-OXIDE ; ALUMINUM PORPHYRIN ; CYCLIC CARBONATES ; ZINC-COMPLEXES ; 3RD-ROW ATOMS ; GA-KR
英文摘要We 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.
语种英语
WOS记录号WOS:000342651200039
引用统计
被引频次:19[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145515
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China
推荐引用方式
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wang, Ting-Ting]的文章
[Xie, Yong]的文章
[Deng, Wei-Qiao]的文章
百度学术
百度学术中相似的文章
[Wang, Ting-Ting]的文章
[Xie, Yong]的文章
[Deng, Wei-Qiao]的文章
必应学术
必应学术中相似的文章
[Wang, Ting-Ting]的文章
[Xie, Yong]的文章
[Deng, Wei-Qiao]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。