Strategy used to synthesize high activity and low Pd catalyst for Suzuki coupling reaction: an experimental and theoretical investigation

Physical Chemistry Chemical Physics : PCCP
Xiao YanJianping Hu

Abstract

Unveiling the reaction mechanism is significant for developing high-performance catalysts. In this paper, a series of precisely controlled PdxM147-x (M = Cu, Pt, Au, Rh, Ru) dendrimer encapsulated nanoparticles (DENs) has been successfully synthesized. The mechanisms of PdxM147-x as catalysts for Suzuki cross-coupling reactions were investigated by combining experimental and theoretical methods. The experimental results indicate that Pd74Cu73 DEN shows similar activity to Pd147 DEN and excellent substrate adaptability under mild reaction conditions. Moreover, the Cu component can play an important role in tuning the catalytic activity of PdxCu147-x DEN. Density functional theory (DFT) calculations illustrate that the similar activities of the Pd147 and Pd74Cu73 DENs originate from the comparable energy barriers of the rate-determining steps. The partial density of states (PDOS) and electron density differences demonstrate that Cu decreases the intensities of the valence orbitals of the top and edge Pd atoms and weakens orbital interactions between the intermediates and Pd74Cu73 DEN, leading to low desorption energies of the products. This work can provide a promising strategy to reduce the cost of Pd catalysts in Suzuki cross-c...Continue Reading

References

Mar 18, 1996·Physical Review Letters·B HammerJ K Norskov
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 3, 2002·Journal of the American Chemical Society·Mehul B ThathagarGadi Rothenberg
Nov 15, 2002·Journal of the American Chemical Society·Alois FürstnerHelga Krause
Mar 27, 2003·Journal of the American Chemical Society·Robert W J ScottRichard M Crooks
Nov 26, 2004·Journal of the American Chemical Society·Robert W J ScottRichard M Crooks
Jun 23, 2005·Journal of the American Chemical Society·Ataualpa A C BragaFeliu Maseras
Jul 2, 2005·Angewandte Chemie·K C NicolaouDavid Sarlah
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Sep 9, 2006·The Journal of Organic Chemistry·Zuhui Zhang, Zhiyong Wang
Mar 14, 2008·Chemical Reviews·Riccardo FerrandoRoy L Johnston
May 15, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Emily V CarinoRichard M Crooks
Oct 21, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Michael G WeirRichard M Crooks
Jan 30, 2010·Chemical Society Reviews·Christoph A Fleckenstein, Herbert Plenio
Jan 12, 2011·Proceedings of the National Academy of Sciences of the United States of America·Jens K NørskovThomas Bligaard
Sep 1, 2011·Chemical Society Reviews·Angelica BalantaCarmen Claver
May 11, 2012·Angewandte Chemie·Carin C C Johansson SeechurnVictor Snieckus
Aug 1, 2012·Angewandte Chemie·Takuji HatakeyamaMasaharu Nakamura
Jul 25, 2013·Organic Letters·Stephen D RamgrenNeil K Garg
May 6, 2015·Accounts of Chemical Research·Rachel M AndersonRichard M Crooks
Jun 2, 2011·The Journal of Physical Chemistry Letters·Wenjie TangGraeme Henkelman
Nov 18, 2015·Journal of Chemical Theory and Computation·Xiao-Jie Zhang, Zhi-Pan Liu
Dec 10, 2013·Journal of Chemical Theory and Computation·Xiao-Jie ZhangZhi-Pan Liu

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray

Software Mentioned

SIESTA

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

The New England Journal of Medicine
Sauarbh Jha
The Southeast Asian Journal of Tropical Medicine and Public Health
C R Manaloto, C G Hayes
© 2021 Meta ULC. All rights reserved