Metal‐free catalytic activation and borylation of the ––H bond of 1‐methyl pyrrole using adamantane‐derived aminoborane frustrated Lewis pairs: A density functional theory study

2021 ◽  
Author(s):  
Tulsi R. Patel ◽  
Bishwajit Ganguly
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Metal Free ◽  
Catalytic Activation ◽  
Lewis Pairs

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

Construction of Frustrated Lewis Pairs on Carbon Nitride Nanosheet for Catalytic Hydrogenation of Acetylene

2021 ◽  
Author(s):  
Qiang Wan ◽  
Juan Li ◽  
Rong Jiang ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Catalytic Hydrogenation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Lewis Pairs

Here, we study the Al or B atom doped carbon nitride (g-C3N4 and C2N) as catalysts for H2 activation and acetylene hydrogenation by density functional theory calculations. The Al or...

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