Mechanistic Insight into the Cu-Catalyzed C–S Cross-Coupling of Thioacetate with Aryl Halides: A Joint Experimental–Computational Study

2017 ◽  
Vol 82 (21) ◽  
pp. 11464-11473 ◽  
Author(s):  
Silvia M. Soria-Castro ◽  
Diego M. Andrada ◽  
Daniel A. Caminos ◽  
Juan E. Argüello ◽  
Marc Robert ◽  
...  
Keyword(s):  
Computational Study ◽  
Cross Coupling ◽  
Aryl Halides ◽  
Mechanistic Insight ◽  
Insight Into

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

Mechanistic Insight into Palladium-Catalyzed Carbocyclization-Functionalization of Bisallene: A Computational Study

ChemCatChem ◽  
2019 ◽  
Vol 11 (4) ◽  
pp. 1228-1237 ◽  
Author(s):  
Jing Zhang ◽  
Chunhui Shan ◽  
Kang Lv ◽  
Lei Zhu ◽  
Yuanyuan Li ◽  
...  
Keyword(s):  
Computational Study ◽  
Mechanistic Insight ◽  
Palladium Catalyzed ◽  
Insight Into

DFT Studies Provide Mechanistic Insight into Nickel-Catalyzed Cross-Coupling Involving Organoaluminum-Mediated C–O Bond Cleavage

Synlett ◽  
2017 ◽  
Vol 28 (19) ◽  
pp. 2565-2568 ◽  
Author(s):  
Chao Wang ◽  
Masanobu Uchiyama ◽  
Ze-Kun Yang
Keyword(s):  
Density Functional ◽  
Reaction Pathway ◽  
Bond Cleavage ◽  
Cross Coupling ◽  
Reductive Elimination ◽  
Lewis Acidity ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into ◽  
Strong Lewis Acidity

Density functional theory (DFT) calculations were performed to examine the reaction pathway of Ni-catalyzed cross-coupling with organoaluminum through C–O bond cleavage. The results indicate that the strong Lewis acidity of organoaluminums significantly facilitates the transmetalation step, but not the oxidative addition or reductive elimination step.

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