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

Shahbaz Ahmad; Ashley Lockett; Timothy A. Shuttleworth; Alexandra M. Miles-Hobbs; Paul G. Pringle; Michael Bühl

doi:10.1039/c9cp01471c

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01471c ◽

2019 ◽

Vol 21 (16) ◽

pp. 8543-8552 ◽

Cited By ~ 3

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.

Download Full-text

Density Functional Theory Study on the Role of Polyacetylene as a Promoter in Selective Hydrogenation of Styrene on a Pd Catalyst

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b10290 ◽

2017 ◽

Vol 121 (8) ◽

pp. 4246-4252 ◽

Cited By ~ 4

Author(s):

Shunxin Fei ◽

Bo Han ◽

Qingfan Zhang ◽

Ming Yang ◽

Hansong Cheng

Keyword(s):

Density Functional Theory ◽

Selective Hydrogenation ◽

Density Functional ◽

Pd Catalyst ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

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

Chemistry - A European Journal ◽

10.1002/chem.201902402 ◽

2019 ◽

Vol 25 (50) ◽

pp. 11625-11629 ◽

Cited By ~ 1

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

Download Full-text

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

Download Full-text

Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

Download Full-text

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

Download Full-text

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

Download Full-text

Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Cited By ~ 15

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/27/03/291-296 ◽

2014 ◽

Vol 27 (3) ◽

pp. 291-296 ◽

Cited By ~ 1

Author(s):

Yong Ma ◽

Wei Hu ◽

Xiu-neng Song ◽

Chuan-kui Wang

Keyword(s):

Density Functional Theory ◽

Raman Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text