中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Reaction Mechanism of Epoxide Cycloaddition to CO2 Catalyzed by Salen-M (M = Co, Al, Zn)
作者: Wang, Ting-Ting1;  Xie, Yong1;  Deng, Wei-Qiao1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-10-02
DOI: 10.1021/jp506124h
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000342651200039
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145515
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese 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:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Wang, Ting-Ting]'s Articles
 [Xie, Yong]'s Articles
 [Deng, Wei-Qiao]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wang, Ting-Ting]‘s Articles
 [Xie, Yong]‘s Articles
 [Deng, Wei-Qiao]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

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

 

 

Valid XHTML 1.0!
Powered by CSpace