Exploring the mechanism of Stille C–C coupling viapeptide-capped Pd nanoparticles results in low temperature reagent selectivity

Pacardo, Dennis B.; Knecht, Marc R.

doi:10.1039/c2cy20636f

Cited by 13 publications

(18 citation statements)

References 35 publications

(85 reference statements)

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“…Pd-based catalysts are very active and important not only for CO oxidation but also for many other reactions. [60][61][62][63][64] Pd-based catalysts have been extensively applied in industrial productions. CO oxidation is an excellent model reaction for studying the structure, metal-support interaction and other issues of various Pd-based catalysts.…”

Section: Discussionmentioning

confidence: 99%

Perspective on CO oxidation over Pd-based catalysts

Zhou

Wang

Liu

2015

Catal. Sci. Technol.

159

109

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Section: Discussionmentioning

confidence: 99%

Perspective on CO oxidation over Pd-based catalysts

Zhou

Wang

Liu

2015

Catal. Sci. Technol.

159

109

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“…21a and b). 140,[202][203][204] Reactive molecular dynamics simulations with CHARMM-INTERFACE then allow the quantitative analysis of the activation energies of all available surface atoms, which are proportional to the abstraction energy ( Fig. 21c and d).…”

Section: Applications To Catalysis and Sensorsmentioning

confidence: 99%

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities

2016

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Natural and man-made materials often rely on functional interfaces between inorganic and organic compounds. Examples include skeletal tissues and biominerals, drug delivery systems, catalysts, sensors, separation media, energy conversion devices, and polymer nanocomposites. Current laboratory techniques are limited to monitor and manipulate assembly on the 1 to 100 nm scale, time-consuming, and costly. Computational methods have become increasingly reliable to understand materials assembly and performance. This review explores the merit of simulations in comparison to experiment at the 1 to 100 nm scale, including connections to smaller length scales of quantum mechanics and larger length scales of coarse-grain models. First, current simulation methods, advances in the understanding of chemical bonding, in the development of force fields, and in the development of chemically realistic models are described. Then, the recognition mechanisms of biomolecules on nanostructured metals, semimetals, oxides, phosphates, carbonates, sulfides, and other inorganic materials are explained, including extensive comparisons between modeling and laboratory measurements. Depending on the substrate, the role of soft epitaxial binding mechanisms, ion pairing, hydrogen bonds, hydrophobic interactions, and conformation effects is described. Applications of the knowledge from simulation to predict binding of ligands and drug molecules to the inorganic surfaces, crystal growth and shape development, catalyst performance, as well as electrical properties at interfaces are examined. The quality of estimates from molecular dynamics and Monte Carlo simulations is validated in comparison to measurements and design rules described where available. The review further describes applications of simulation methods to polymer composite materials, surface modification of nanofillers, and interfacial interactions in building materials. The complexity of functional multiphase materials creates opportunities to further develop accurate force fields, including reactive force fields, and chemically realistic surface models, to enable materials discovery at a million times lower computational cost compared to quantum mechanical methods. The impact of modeling and simulation could further be increased by the advancement of a uniform simulation platform for organic and inorganic compounds across the periodic table and new simulation methods to evaluate system performance in silico.

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“… 72 – 79 They successfully synthesized a spherical Pd catalyst with the peptide Pd4 (TSNAVHPTLRHL) as the template. 72 , 73 With a very low Pd concentration and reaction temperature, the prepared Pd catalyst showed high activity in Stille coupling reactions, especially for iodo-based reagents. 73 Besides the Pd4 peptide template, they produced a series of equally sized spherical Pd catalysts with mutant peptides (A6, C6, A6C11, etc. )…”

Section: Applications Of the Peptide-templated Noble Metal Catalystsmentioning

confidence: 99%

“… 72 , 73 With a very low Pd concentration and reaction temperature, the prepared Pd catalyst showed high activity in Stille coupling reactions, especially for iodo-based reagents. 73 Besides the Pd4 peptide template, they produced a series of equally sized spherical Pd catalysts with mutant peptides (A6, C6, A6C11, etc. ) by replacing the histidine residues at positions 6 and 11 of the Pd4 peptide.…”

Section: Applications Of the Peptide-templated Noble Metal Catalystsmentioning

confidence: 99%