DFT study on the mechanisms of α‐C cross coupling of π‐bonds catalyzed by iron complexes

2021 ◽  
Author(s):  
Lin Zheng ◽  
Zhengwei Yan ◽  
Qinghua Ren
Keyword(s):  
Cross Coupling ◽  
Iron Complexes ◽  
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.

scholarly journals Roles of Iron Complexes in Catalytic Radical Alkene Cross-Coupling: A Computational and Mechanistic Study

2019 ◽  
Vol 141 (18) ◽  
pp. 7473-7485 ◽  
Author(s):  
Dongyoung Kim ◽  
S. M. Wahidur Rahaman ◽  
Brandon Q. Mercado ◽  
Rinaldo Poli ◽  
Patrick L. Holland
Keyword(s):  
Cross Coupling ◽  
Iron Complexes ◽  
Mechanistic Study

Diamondoids in octahedral iron complexes: A DFT study

2016 ◽  
Vol 1078 ◽  
pp. 30-36 ◽  
Author(s):  
Estrella Ramos ◽  
L. Enrique Sansores ◽  
Naveicy Mar ◽  
Isidoro García-Cruz ◽  
Víctor M. Medel ◽  
...  
Keyword(s):  
Iron Complexes ◽  
Dft Study

Cross-coupling Reaction of Alkyl Halides with Alkyl Grignard Reagents Catalyzed by Cp-Iron Complexes in the Presence of 1,3-Butadiene

2018 ◽  
Vol 47 (6) ◽  
pp. 763-766 ◽  
Author(s):  
Takanori Iwasaki ◽  
Ryohei Shimizu ◽  
Reiko Imanishi ◽  
Hitoshi Kuniyasu ◽  
Nobuaki Kambe
Keyword(s):  
Coupling Reaction ◽  
Cross Coupling ◽  
Iron Complexes ◽  
Alkyl Halides ◽  
Grignard Reagents ◽  
Cross Coupling Reaction

A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

2006 ◽  
Vol 25 (15) ◽  
pp. 3647-3658 ◽  
Author(s):  
Ataualpa A. C. Braga ◽  
Gregori Ujaque ◽  
Feliu Maseras
Keyword(s):  
Cross Coupling ◽  
Model System ◽  
Catalytic Cycle ◽  
Dft Study

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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