Substantial C-Cl Bond and Concerted Substitution — A DFT Study on the Mechanism of CuI/BTMPO Catalyzed Coupling Reaction of Chlorobenzene and Benzylamine

2019 ◽  
Vol 48 (6) ◽  
pp. 570-573
Author(s):  
Zheng Liu
Keyword(s):  
Coupling Reaction ◽  
Dft Study

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.

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

Surface Catalytic Coupling Reaction of p-Mercaptoaniline Linking to Silver Nanostructures Responsible for Abnormal SERS Enhancement: A DFT Study

2009 ◽  
Vol 113 (42) ◽  
pp. 18212-18222 ◽  
Author(s):  
De-Yin Wu ◽  
Xiu-Min Liu ◽  
Yi-Fan Huang ◽  
Bin Ren ◽  
Xin Xu ◽  
...  
Keyword(s):  
Coupling Reaction ◽  
Dft Study ◽  
Silver Nanostructures ◽  
Sers Enhancement

Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study

2016 ◽  
Vol 35 (9) ◽  
pp. 1192-1201 ◽  
Author(s):  
Jittima Meeprasert ◽  
Supawadee Namuangruk ◽  
Bundet Boekfa ◽  
Raghu Nath Dhital ◽  
Hidehiro Sakurai ◽  
...  
Keyword(s):  
Coupling Reaction ◽  
Dft Study ◽  
Pd Alloy ◽  
Ullmann Coupling

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

DFT study of self-coupling reaction of CF2(ads) coadsorbed on Cu(111) surface for forming CF2=CF2(g)

2011 ◽  
Vol 605 (1-2) ◽  
pp. 131-137 ◽  
Author(s):  
Jyh Shing Lin ◽  
Shao-Yu Lu ◽  
Wen-Chi Chou
Keyword(s):  
Coupling Reaction ◽  
Dft Study

Generation of (amino)(boryloxy)carbenes from carbamoylboranes and their coupling reaction with aldehydes

2022 ◽  
Author(s):  
Kento Ishida ◽  
Hiroyuki Kusama
Keyword(s):  
Coupling Reaction ◽  
Dft Study

Carbamoylboranes were found to react with various aldehydes under heating conditions to give α-hydroxycarboxamides in good yields. DFT study supports the mechanism which involves thermally-generated (amino)(boryloxy)carbene intermediates. To our knowledge,...

Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Organosilicon-Based Cross Coupling Reaction

2021 ◽  
Author(s):  
Qian Wang ◽  
Hui-Mei Jiang ◽  
Shuping Zhuo ◽  
Li-Ping Xu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Dft Study ◽  
Functional Theory ◽  
Cross Coupling Reaction ◽  
Palladium Catalyzed ◽  
Strain Release

A comprehensive density functional theory (DFT) study has been performed to elucidate the mechanistic details of the Pd-catalyzed strain-release organosilicon based cross coupling reaction of four- and five-membered silacycles. The...

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