A DFT Study on the Mechanism of the Coupling Reaction between Chloromethyloxirane and Carbon Dioxide Catalyzed by Re(CO)5Br

2010 ◽  
Vol 29 (9) ◽  
pp. 2069-2079 ◽  
Author(s):  
Cai-Hong Guo ◽  
Jiang-Yu Song ◽  
Jian-Feng Jia ◽  
Xian-Ming Zhang ◽  
Hai-Shun Wu
Keyword(s):  
Carbon Dioxide ◽  
Coupling Reaction ◽  
Dft Study

Catalytic performance of a series of guanidinium-based ionic liquids in the coupling reaction of carbon dioxide with epoxides

RSC Advances ◽  
2016 ◽  
Vol 6 (90) ◽  
pp. 87036-87043 ◽  
Author(s):  
Ping Li ◽  
Ya Li ◽  
Ci Chen ◽  
Li Wang ◽  
Jinglai Zhang
Keyword(s):  
Carbon Dioxide ◽  
Ionic Liquids ◽  
Cycloaddition Reaction ◽  
Coupling Reaction ◽  
Catalytic Performance

The cycloaddition reaction of CO2 into EO, catalyzed by a series of functional guanidinium-based ionic liquids, is schematically studied by the DFT.

scholarly journals A DFT Study on FeI/FeII/FeIII Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3612 ◽  
Author(s):  
Akhilesh Sharma ◽  
Masaharu Nakamura
Keyword(s):  
Density Functional ◽  
Molecular Mechanic ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Dft Study ◽  
Reaction Pathways ◽  
Hydrogen Elimination ◽  
Cross Coupling Reaction ◽  
The Cross ◽  
A Chain

To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP) 1 and bromocycloheptane employing density functional theory (DFT) calculations. Besides the cross-coupling, we also examined the competitive pathways of β-hydrogen elimination to give the corresponding alkene byproduct. The DFT study on the reaction pathways explains the cross-coupling selectivity over the elimination in terms of FeI/FeII/FeIII mechanism which involves the generation of alkyl radical intermediates and their propagation in a chain reaction manner. The present study gives insight into the detailed molecular mechanic of the cross-coupling reaction and revises the FeII/FeII mechanisms previously proposed by us and others.

Influence of ionic liquids microenvironment on the coupling reaction of epoxide and carbon dioxide: DFT and MD

2020 ◽  
Vol 308 ◽  
pp. 113069
Author(s):  
Xinrui Zhu ◽  
Yuhang Hu ◽  
Jingsheng Zhou ◽  
Hehe Ren ◽  
Xugeng Guo ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Ionic Liquids ◽  
Coupling Reaction

A four-component coupling reaction of carbon dioxide, amines, cyclic ethers and 3-triflyloxybenzynes for the synthesis of functionalized carbamates

2018 ◽  
Vol 54 (46) ◽  
pp. 5835-5838 ◽  
Author(s):  
Wenfang Xiong ◽  
Chaorong Qi ◽  
Ruixiang Cheng ◽  
Hao Zhang ◽  
Lu Wang ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Coupling Reaction ◽  
Cyclic Ethers ◽  
First Time

A novel four-component coupling reaction of carbon dioxide, amines, cyclic ethers and 3-triflyloxybenzynes for the synthesis of functionalized carbamates has been developed for the first time.

Coupling reaction of carbon dioxide with styrene oxide over Cu(acac) 2 and n -Bu 4 NBr supported on Fe 3 O 4 @MCM-41

2017 ◽  
Vol 18 ◽  
pp. 370-377 ◽  
Author(s):  
Guozhi Fan ◽  
Yuexin Wang ◽  
Juntao Yan ◽  
Guangsen Song ◽  
Jianfen Li
Keyword(s):  
Carbon Dioxide ◽  
Styrene Oxide ◽  
Coupling Reaction ◽  
Mcm 41

Protic pyrazolium ionic liquids for efficient chemical fixation of CO2: design, synthesis, and catalysis

2018 ◽  
Vol 3 (2) ◽  
pp. 348-356 ◽  
Author(s):  
Danning Zheng ◽  
Tengfei Wang ◽  
Xinrui Zhu ◽  
Ci Chen ◽  
Tiegang Ren ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Catalytic Activity ◽  
Ionic Liquids ◽  
Propylene Oxide ◽  
Coupling Reaction ◽  
Chemical Fixation ◽  
Design Synthesis

Three new protic pyrazolium ILs, HTMPzBr, HMM3PzBr, and HMM5PzBr, have been synthesized to explore their catalytic activity for the coupling reaction of carbon dioxide and propylene oxide.

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