scholarly journals Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

ACS Catalysis ◽  
2017 ◽  
Vol 7 (7) ◽  
pp. 4230-4234 ◽  
Author(s):  
Evgeny A. Pidko
Keyword(s):  
Catalytic Systems ◽  
Systems Approaches ◽  
Model Versus ◽  
Method Accuracy ◽  
Versus Method ◽  
Computational Catalysis

Systems approaches to community problems

1971 ◽  
Author(s):  
Frank Baker ◽  
Nolan Penn ◽  
Dwight Harshbarger ◽  
Henry Wechsler ◽  
Denise Thum ◽  
...  
Keyword(s):  
Systems Approaches

FAR INFRARED ABSORPTION IN ULTRAFINE AL PARTICLES DRUDE MODEL VERSUS GOR'KOV-ÉLIASHBERG THEORY

1977 ◽  
Vol 38 (C2) ◽  
pp. C2-93-C2-96 ◽  
Author(s):  
C. G. GRANQVIST ◽  
R. A. BUHRMAN ◽  
J. WYNS ◽  
A. J. SIEVERS
Keyword(s):  
Infrared Absorption ◽  
Far Infrared ◽  
Drude Model ◽  
Eliashberg Theory ◽  
Model Versus

Catalytic Activity of Binary and Triple Systems Based on Redox Inactive Metal Compound, LiSt and Additives of Monodentate Ligands-Modifiers: DMF, HMPA and PhOH, in Selective Ethylbenzene Oxidation with Dioxygen

2016 ◽  
Vol 10 (3) ◽  
pp. 259-270
Author(s):  
Ludmila Matienko ◽  
◽  
Larisa Mosolova ◽  
Vladimir Binyukov ◽  
Gennady Zaikov ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Triple System ◽  
Metal Compound ◽  
Ethylbenzene Oxidation ◽  
Catalytic Systems ◽  
Triple Systems ◽  
Lithium Compound ◽  
Mechanism Of Catalysis ◽  
Monodentate Ligands

Mechanism of catalysis with binary and triple catalytic systems based on redox inactive metal (lithium) compound {LiSt+L2} and {LiSt+L2+PhOH} (L2=DMF or HMPA), in the selective ethylbenzene oxidation by dioxygen into -phenylethyl hydroperoxide is researched. The results are compared with catalysis by nickel-lithium triple system {NiII(acac)2+LiSt+PhOH} in selective ethylbenzene oxidation to PEH. The role of H-bonding in mechanism of catalysis is discussed. The possibility of the stable supramolecular nanostructures formation on the basis of triple systems, {LiSt+L2+PhOH}, due to intermolecular H-bonds, is researched with the AFM method.

Dual-Function, Light Switchable Cobalt Catalysis via Active Site Metamorphosis

2019 ◽  
Author(s):  
Enrico Bergamaschi ◽  
Frédéric Beltran ◽  
Christopher Teskey
Keyword(s):  
Visible Light ◽  
Active Site ◽  
Catalytic Site ◽  
Dual Function ◽  
Catalytic Systems ◽  
Hydride Complex ◽  
Dual Functional ◽  
Multiple Processes ◽  
Olefin Migration

<p></p><p></p><p>Switchable catalysis offers opportunities to control the rate or selectivity of a reaction <i>via</i> a stimulus such as pH or light. However, few examples of switchable catalytic systems that can facilitate multiple processes exist. Here we report a rare example of such dual-functional, switchable catalysis. Featuring an easily prepared, bench-stable cobalt(I) hydride complex in conjunction with pinacolborane, we can completely alter the reaction outcome between two widely employed transformations – olefin migration and hydroboration – with visible light as the sole trigger. This dichotomy arises from ligand photodissociation which leads to metamorphosis of the active catalytic site, resulting in divergent mechanistic pathways.</p><p></p><p></p>

Host-Guest Interactions on Electrode Surfaces for Immobilization of Molecular Catalysts

2020 ◽  
Author(s):  
Laurent Sévery ◽  
Jacek Szczerbiński ◽  
Mert Taskin ◽  
Isik Tuncay ◽  
Fernanda Brandalise Nunes ◽  
...  
Keyword(s):  
Aqueous Media ◽  
Heterogeneous Systems ◽  
Catalytic Systems ◽  
New Approach ◽  
Molecular Systems ◽  
Electrode Surfaces ◽  
Catalytic Surfaces ◽  
Oxide Electrodes ◽  
The Stability ◽  
Molecular Catalysts

The strategy of anchoring molecular catalysts on electrode surfaces combines the high selectivity and activity of molecular systems with the practicality of heterogeneous systems. The stability of molecular catalysts is, however, far less than that of traditional heterogeneous electrocatalysts, and therefore a method to easily replace anchored molecular catalysts that have degraded could make such electrosynthetic systems more attractive. Here, we apply a non-covalent “click” chemistry approach to reversibly bind molecular electrocatalysts to electrode surfaces via host-guest complexation with surface-anchored cyclodextrins. The host-guest interaction is remarkably strong and allows the flow of electrons between the electrode and the guest catalyst. Electrosynthesis in both organic and aqueous media was demonstrated on metal oxide electrodes, with stability on the order of hours. The catalytic surfaces can be recycled by controlled release of the guest from the host cavities and readsorption of fresh guest. This strategy represents a new approach to practical molecular-based catalytic systems.

Nickel-Catalyzed Inter- and Intramolecular Carbon-Sulfur Bond Metathesis by Reversible Arylation

2019 ◽  
Author(s):  
Tristan Delcaillau ◽  
Alessandro Bismuto ◽  
Zhong Lian ◽  
Bill Morandi
Keyword(s):  
Good Yield ◽  
Functional Group ◽  
Product Formation ◽  
Single Bond ◽  
Ring Closing Metathesis ◽  
Catalytic Systems ◽  
Metathesis Reactions ◽  
New Applications ◽  
Further Development ◽  
Sulfur Bond

A nickel-catalyzed carbon-sulfur bond metathesis has been developed to access high-value thioethers. 1,2-bis(dicyclohexylphosphino)ethane (dcype) is essential to promote this highly functional group tolerant reaction. Further, synthetically challenging macrocycles could be obtained in good yield in an unusual example of ring-closing metathesis which does not involve alkene bonds. In-depth organometallic studies support a reversible Ni(0)-Ni(II) pathway to product formation. Overall, this work does not only disclose a more sustainable and more functional group tolerant alternative to previous catalytic systems based on Pd, but also presents new applications and mechanistic information which are highly relevant to the further development and application of unusual single bond metathesis reactions.

A New Computational Interface for Catalysis

2019 ◽  
Author(s):  
Pavlo Kravchenko ◽  
Craig Plaisance ◽  
David Hibbitts
Keyword(s):  
Zeolite Catalyst ◽  
Metal Ceramic ◽  
Catalyst Systems ◽  
Computational Catalysis

This manuscript outlines the utility and power of our computational catalysis interface. This interface has been developed by our group and used extensively to study metal, ceramic, and zeolite catalyst systems.

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