Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagents
Mikhail V Polynski
1, 2, 3
,
Valentine P. Ananikov
2, 3, 4
Publication type: Journal Article
Publication date: 2019-03-25
scimago Q1
wos Q1
SJR: 3.782
CiteScore: 19.5
Impact factor: 13.1
ISSN: 21555435
General Chemistry
Catalysis
Abstract
Reversible leaching of palladium nanoparticles occurs in a variety of catalytic reactions including cross-couplings, amination, the Heck reaction, etc. It is complemented by capturing of soluble palladium species on the surface of nanoparticles and de novo formation of nanoparticles from Pd precatalysts. We report here a detailed computational study of leaching/capture pathways and analysis of related stabilization energies. We demonstrate the validity of the “cocktail-of-species” model for the description of Pd catalysts in ArX oxidative-addition-dependent reactions. Three pools of Pd species were evaluated, including (1) the pool of catalytically active Pd nanoparticles with a high concentration of surface defects, (2) the pool of monomeric and oligomeric L[ArPdX]nL species, and (3) the pool of irreversibly deactivated Pd. Stabilization by ArX oxidative addition, coordination of base species, and binding of X– anions were found to be crucial for “cocktail”-type systems, and the corresponding reaction en...
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Total citations:
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Citations from 2024:
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(30%)
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GOST
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Polynski M. V. et al. Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagents // ACS Catalysis. 2019. Vol. 9. No. 5. pp. 3991-4005.
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Polynski M. V., Ananikov V. P. Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagents // ACS Catalysis. 2019. Vol. 9. No. 5. pp. 3991-4005.
Cite this
RIS
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TY - JOUR
DO - 10.1021/acscatal.9b00207
UR - https://doi.org/10.1021/acscatal.9b00207
TI - Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagents
T2 - ACS Catalysis
AU - Polynski, Mikhail V
AU - Ananikov, Valentine P.
PY - 2019
DA - 2019/03/25
PB - American Chemical Society (ACS)
SP - 3991-4005
IS - 5
VL - 9
SN - 2155-5435
ER -
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BibTex (up to 50 authors)
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@article{2019_Polynski,
author = {Mikhail V Polynski and Valentine P. Ananikov},
title = {Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagents},
journal = {ACS Catalysis},
year = {2019},
volume = {9},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/acscatal.9b00207},
number = {5},
pages = {3991--4005},
doi = {10.1021/acscatal.9b00207}
}
Cite this
MLA
Copy
Polynski, Mikhail V., et al. “Modeling Key Pathways Proposed for the Formation and Evolution of “Cocktail”-Type Systems in Pd-Catalyzed Reactions Involving ArX Reagents.” ACS Catalysis, vol. 9, no. 5, Mar. 2019, pp. 3991-4005. https://doi.org/10.1021/acscatal.9b00207.
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