Theoretical Study on Si‒Cl Bond Activation in Pd‐Catalyzed Cross‐Coupling of Chlorosilanes with Organoaluminum

2022 ◽  
Author(s):  
Yuki Naganawa ◽  
Yumiko Nakajima ◽  
Shigeyoshi Sakaki ◽  
Hajime Kameo
Keyword(s):  
Bond Activation ◽  
Theoretical Study ◽  
Cross Coupling

Competitive and Selective Csp3Br versus Csp2Br Bond Activation in Palladium-Catalysed Suzuki Cross-Coupling: An Experimental and Theoretical Study of the Role of Phosphine Ligands

2010 ◽  
Vol 16 (45) ◽  
pp. 13390-13397 ◽  
Author(s):  
Cristian Mollar ◽  
Maria Besora ◽  
Feliu Maseras ◽  
Gregorio Asensio ◽  
Mercedes Medio-Simón
Keyword(s):  
Bond Activation ◽  
Theoretical Study ◽  
Cross Coupling ◽  
Phosphine Ligands

scholarly journals Cross‐Coupling of Aryl/Alkenyl Pivalates with Organozinc Reagents through Nickel‐Catalyzed CO Bond Activation under Mild Reaction Conditions

2009 ◽  
Vol 48 (8) ◽  
pp. 1351-1351
Author(s):  
Bi‐Jie Li ◽  
Yi‐Zhou Li ◽  
Xing‐Yu Lu ◽  
Jia Liu ◽  
Bing‐Tao Guan ◽  
...  
Keyword(s):  
Bond Activation ◽  
Cross Coupling ◽  
Reaction Conditions ◽  
Organozinc Reagents

Theoretical Study on Mechanism of Copper(I)-Catalyzed Cross-Coupling between Aryl Halides and Alkylamines

2011 ◽  
Vol 30 (3) ◽  
pp. 633-641 ◽  
Author(s):  
Songlin Zhang ◽  
Yuqiang Ding
Keyword(s):  
Theoretical Study ◽  
Cross Coupling ◽  
Aryl Halides

scholarly journals DFT Study of Unstrained Ketone C-C Bond Activation via Rhodium(I)-Catalyzed Suzuki-Miyaura Cross-Coupling Reactions

2019 ◽  
Author(s):  
Dengmengfei Xiao ◽  
Lili Zhao ◽  
Diego Andrada
Keyword(s):  
Density Functional ◽  
Bond Activation ◽  
Chemical Reactivity ◽  
Cross Coupling ◽  
Underlying Mechanism ◽  
Reductive Elimination ◽  
Coupling Reactions ◽  
Co Catalysts ◽  
Cross Coupling Reactions ◽  
Strain Model

Unstrained cyclic ketones can participate in cooperative Suzuki-Miyaura cross-coupling type reaction using rhodium(I)-based catalyst via C-C bond activation. The regioselectivity indicates a trend where the most substituted side is activated and it is controlled by the beta-substituents. In this work, Density Functional Theory (DFT) calculations have been carried out to disclose the underlying mechanism in the reaction of a ketone series and arylboronate using ylidene as ancillary ligand and pyridine as co-catalysts. The computed energies suggest the reductive elimination step with the highest energy while the reductive elimination has the highest energy barrier. By the means of the Activation Strain Model (ASM) of chemical reactivity, it is found that the ketone strain energy released on the oxidative addition does not control the relativity of the OA reactivity, but indeed is the interaction energy between Rh(I) and C-C bond the ruling effect. The effect of the beta-substituents on regioselectivity has been additionally studied.

ChemInform Abstract: Palladium-Catalyzed Cross-Coupling of Aryl Fluorides with N-Tosylhydrazones via C-F Bond Activation.

ChemInform ◽  
2015 ◽  
Vol 46 (52) ◽  
pp. no-no
Author(s):  
Haiqing Luo ◽  
Guojiao Wu ◽  
Shuai Xu ◽  
Kang Wang ◽  
Chaoqiang Wu ◽  
...  
Keyword(s):  
Bond Activation ◽  
Cross Coupling ◽  
Palladium Catalyzed

Palladium-Catalyzed/Lewis Acid-Promoted Alkene Dimerization and Cross-Coupling with AlcoholsviaCH Bond Activation

2008 ◽  
Vol 350 (4) ◽  
pp. 552-556 ◽  
Author(s):  
Yi-Jun Jiang ◽  
Yong-Qiang Tu ◽  
En Zhang ◽  
Shu-Yu Zhang ◽  
Ke Cao ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Bond Activation ◽  
Cross Coupling ◽  
Palladium Catalyzed
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