Palladium-Catalyzed Carbonylative Coupling of Aryl Iodides and Benzyl Acetylenes to 3-Alkylidenefuran-2-ones under Mild Conditions and Its Density Functional Theory Modeling

2012 ◽  
Vol 18 (50) ◽  
pp. 16177-16185 ◽  
Author(s):  
Xiao-Feng Wu ◽  
Haijun Jiao ◽  
Helfried Neumann ◽  
Matthias Beller
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Mild Conditions ◽  
Aryl Iodides ◽  
Palladium Catalyzed

Chlorination of Aromatics with Trichloroisocyanuric Acid (TCICA) in Brønsted-Acidic Imidazolium Ionic Liquid [BMIM(SO3H)][OTf]: an Economical, Green Protocol for the Synthesis of Chloroarenes

2007 ◽  
Vol 60 (12) ◽  
pp. 923 ◽  
Author(s):  
Abigail Hubbard ◽  
Takao Okazaki ◽  
Kenneth K. Laali
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Survey Study ◽  
Imidazolium Ionic Liquid ◽  
Functional Theory ◽  
Green Protocol ◽  
Mild Conditions ◽  
Trichloroisocyanuric Acid ◽  
Insight Into

A survey study on electrophilic chlorination of aromatics with trichloroisocyanuric acid (TCICA) in Brønsted-acidic imidazolium ionic liquid [BMIM(SO3H)][OTf] is reported. The reactions are performed under very mild conditions (at ~50°C) and give good to excellent yields, depending on the substrates. Chemoselectivity for mono- v. dichlorination can be tuned by changing the arene-to-TCICA ratio and the reaction time. The survey study and competitive experiments suggest that triprotonated/protosolvated TCICA is a selective/moderately reactive transfer-chlorination electrophile. Density functional theory was used as guide to obtain further insight into the nature of the chlorination electrophile and the transfer-chlorination step.

Oxidation of Pd(II) with Disilane in a Palladium-Catalyzed Disilylation of Aryl Halides: A Theoretical View

2021 ◽  
Author(s):  
Jing Zhang ◽  
Shihan Liu ◽  
Tao Zhang ◽  
Tao Liu ◽  
Yu Lan
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Calculation ◽  
Aryl Halide ◽  
Oxidative Addition ◽  
Aryl Halides ◽  
Functional Theory ◽  
Theoretical View ◽  
Palladium Catalyzed

Density functional theory (DFT) calculation has been used to reveal the mechanism of Pd-catalyzed disilylation reaction of aryl halide. The DFT calculations indicate that the reaction starts with oxidative addition...

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