scholarly journals Design of a Highly Active Pd Catalyst with P,N Hemilabile Ligands for Alkoxycarbonylation of Alkynes and Allenes: A Density Functional Theory Study

2019 ◽  
Vol 25 (50) ◽  
pp. 11625-11629 ◽  
Author(s):  
Shahbaz Ahmad ◽  
Michael Bühl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Pd Catalyst ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hemilabile Ligands ◽  
Highly Active

scholarly journals Palladium-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands revisited: a density functional theory study

2019 ◽  
Vol 21 (16) ◽  
pp. 8543-8552 ◽  
Author(s):  
Shahbaz Ahmad ◽  
Ashley Lockett ◽  
Timothy A. Shuttleworth ◽  
Alexandra M. Miles-Hobbs ◽  
Paul G. Pringle ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Pd Catalyst ◽  
Chelating Ligands ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dft Modeling ◽  
Modeling And Experiments

A revised mechanism of alkyne alkoxycarbonylation via a Pd catalyst with P,N-ligands is validated through joint DFT modeling and experiments.

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