DOI: 10.1016/j.jcou.2018.12.007
Scopus记录号: 2-s2.0-85059254660
论文题名: Nickel-catalyzed carboxylation of aryl zinc reagent with CO 2 : A theoretical and experimental study
作者: Wang J. ; Wang M.-Y. ; Yin G. ; Jia R. ; Wang J. ; Eglitis R.I. ; Zhang H.-X.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2019
卷: 29 起始页码: 262
结束页码: 270
语种: 英语
英文关键词: Carboxylation
; CO 2 activation
; DFT
; Nickel-catalysis
Scopus关键词: Carbon dioxide
; Carboxylation
; Catalysis
; Density functional theory
; Free energy
; Iron compounds
; Ligands
; Organometallics
; Phosphorus compounds
; Zinc
; Aryl carboxylic acids
; Bis(diphenylphosphino) ferrocene
; CO2 activation
; Detailed reaction mechanisms
; Nickel catalysis
; Rate-limiting steps
; Reaction pathways
; Theoretical study
; Nickel compounds
英文摘要: Two Ni-complexes with 1,1′-bis(diphenylphosphino)ferrocene (dppf) and tricyclohexylphosphine (PCy 3 ) ligands were tested for the Ni-catalyzed cross-coupling of aryl zinc reagent with CO 2 to form aryl carboxylic acid. Theoretical study with the aid of density functional theory (DFT) was carried out to understand the detailed reaction mechanism. The reasonable reaction pathway was deduced. The simulation results suggested that the free energy barrier of the rate-limiting step with (dppf)Ni is only 1.64mol -1 higher than the barrier with (PCy 3 ) 2 Ni. However, our experiment provided an unexpectedly low yield by using (dppf)Ni complex as the catalyst. Further theoretical study ascribed the shortage of the reaction yield to the weak CO 2 capture ability of the (dppf)Ni complex. Two additional ligands 1,2-bis(diphenylphosphino)ethane (dppe) and 1,4-bis(diphenylphosphino)butane (dppb) were also taken into account to verify the ligand effect in our reactions. © 2018 Elsevier Ltd. All rights reserved. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/117309
Appears in Collections: 气候变化与战略
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Recommended Citation:
Wang J.,Wang M.-Y.,Yin G.,et al. Nickel-catalyzed carboxylation of aryl zinc reagent with CO 2 : A theoretical and experimental study[J]. Journal of CO2 Utilization,2019-01-01,29