Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study | |
Huang, Tengfei1; Fang, Lei1; Li, Ya1; He, Hongqing2![]() | |
刊名 | RSC ADVANCES
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2015 | |
卷号 | 5期号:67页码:54266-54274 |
英文摘要 | To explore the reason for the high activity of the cycloaddition reaction of PO (propylene oxide) with CO2 catalyzed by ZnBr2/CH (choline chloride) co-catalyst, the mechanism has been constructed using a DFT (density functional theory) method. The combination of CH and ZnBr2 will generate three new stable complexes, i.e., [Ch](2)[ZnBr2Cl2], Ch(+)ZnBr(2)Cl(-), and Ch(+)ZnBrCl(2)(-). The latter two are derived from the dissociation of [Ch](2)[ZnBr2Cl2]. The detailed mechanism of a coupling reaction catalyzed by the more stable complex Ch(+)ZnBrCl(2)(-) is explored. It has been elucidated that the attack from the Zn complex and the Br- anion is the major factor in promoting the cleavage of the C-O bond of PO. Finally, the performance of [Ch](2)[ZnBr2Cl2] is also investigated, providing less activity, indicating that it should dissociate to gain better catalytic effect. |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Multidisciplinary |
研究领域[WOS] | Chemistry |
关键词[WOS] | FUNCTIONALIZED IONIC LIQUID ; CARBON-DIOXIDE ; PROPYLENE-OXIDE ; CYCLIC CARBONATES ; CHEMICAL FIXATION ; ORGANIC CARBONATES ; COUPLING REACTIONS ; ROOM-TEMPERATURE ; CYCLOADDITION ; EFFICIENT |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000356865500036 |
公开日期 | 2015-08-18 |
内容类型 | 期刊论文 |
源URL | [http://ir.wipm.ac.cn/handle/112942/4865] ![]() |
专题 | 武汉物理与数学研究所_理论与交叉研究部 |
作者单位 | 1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China |
推荐引用方式 GB/T 7714 | Huang, Tengfei,Fang, Lei,Li, Ya,et al. Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study[J]. RSC ADVANCES,2015,5(67):54266-54274. |
APA | Huang, Tengfei,Fang, Lei,Li, Ya,He, Hongqing,Wang, Li,&Zhang, Jinglai.(2015).Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study.RSC ADVANCES,5(67),54266-54274. |
MLA | Huang, Tengfei,et al."Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study".RSC ADVANCES 5.67(2015):54266-54274. |
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