Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study

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	Mechanism of fixation of CO2 with an epoxide catalyzed by ZnBr2 and a choline chloride co-catalyst: a DFT study
	Huang, Tengfei 1; Fang, Lei 1; Li, Ya 1; He, Hongqing2 ; Wang, Li 1; Zhang, Jinglai 1
刊名	RSC ADVANCES
	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.