scholarly journals Enhancing H2 evolution performance of an immobilised cobalt catalyst by rational ligand design

2015 ◽  
Vol 6 (5) ◽  
pp. 2727-2736 ◽  
Author(s):  
Janina Willkomm ◽  
Nicoleta M. Muresan ◽  
Erwin Reisner
Keyword(s):  
Cobalt Catalyst ◽  
Ligand Design ◽  
H2 Evolution ◽  
Proton Reduction ◽  
Reduction Activity ◽  
Rational Ligand Design

Rational ligand design was employed to improve the proton reduction activity of an immobilised cobalt diimine–dioxime catalyst.

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76642-76650 ◽  
Author(s):  
Kiana Gholamjani Moghaddam ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Rational Design ◽  
Ligand Design ◽  
Dynamics Simulation ◽  
Rational Ligand Design ◽  
G Quadruplex ◽  
Ligand Interactions ◽  
Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

scholarly journals Site-selective Protonation of the One-electron Reduced Cofactor in [FeFe]-Hydrogenase

2020 ◽  
Author(s):  
Konstantin Laun ◽  
Iuliia Baranova ◽  
Jifu Duan ◽  
Leonie Kertess ◽  
Florian Wittkamp ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Active Site ◽  
Catalytic Mechanism ◽  
Ph Dependence ◽  
H2 Evolution ◽  
Proton Reduction ◽  
Ph Values ◽  
Site Selective ◽  
H2 Oxidation ◽  
Diiron Site

Hydrogenases are microbial redox enzymes that catalyze H2 oxidation and proton reduction (H2 evolution). While all hydrogenases show high oxidation activities, the majority of [FeFe]-hydrogenases are excellent H2 evolution catalysts as well. Their active site cofactor comprises a [4Fe-4S] cluster covalently linked to a diiron site equipped with carbon monoxide and cyanide ligands that facilitate catalysis at low overpotential. Distinct proton transfer pathways connect the active site niche with the solvent, resulting in a non-trivial dependence of hydrogen turnover and bulk pH. To analyze the catalytic mechanism of [FeFe]-hydrogenase, we employ in situ infrared spectroscopy and infrared spectro-electrochemistry. Titrating the pH under H2 oxidation or H2 evolution conditions reveals the influence of site-selective protonation on the equilibrium of reduced cofactor states. Governed by pKa differences across the active site niche and proton transfer pathways, we find that individual electrons are stabilized either at the [4Fe-4S] cluster (alkaline pH values) or at the diiron site (acidic pH values). This observation is discussed in the context of the natural pH dependence of hydrogen turnover as catalyzed by [FeFe]-hydrogenase.<br>

Thermodynamic Dissection of the Binding Energetics of Proline-rich Peptides to the Abl-SH3 Domain: Implications for Rational Ligand Design

2004 ◽  
Vol 336 (2) ◽  
pp. 527-537 ◽  
Author(s):  
Andrés Palencia ◽  
Eva S. Cobos ◽  
Pedro L. Mateo ◽  
Jose C. Martı́nez ◽  
Irene Luque
Keyword(s):  
Ligand Design ◽  
Sh3 Domain ◽  
Rational Ligand Design ◽  
Binding Energetics

scholarly journals Reactivity and Mechanism of Photo- and Electrocatalytic Hydrogen Evolution by a Diimine Copper(I) Complex

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1302
Author(s):  
Maria Drosou ◽  
Fotios Kamatsos ◽  
George Ioannidis ◽  
Athanasios Zarkadoulas ◽  
Christiana A. Mitsopoulou ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Dft Calculations ◽  
Hydrogen Evolution ◽  
Molecular Mechanisms ◽  
High Photocatalytic Activity ◽  
Proton Exchange ◽  
H2 Evolution ◽  
Turnover Number ◽  
Proton Reduction ◽  
Insight Into

The tetrahedral copper(I) diimine complex [Cu(pq)2]BF4 displays high photocatalytic activity for the H2 evolution reaction with a turnover number of 3564, thus representing the first type of a Cu(I) quinoxaline complex capable of catalyzing proton reduction. Electrochemical experiments indicate that molecular mechanisms prevail and DFT calculations provide in-depth insight into the catalytic pathway, suggesting that the coordinating nitrogens play crucial roles in proton exchange and hydrogen formation.

3,3′-Di(pyrazinamoyl)-2,2′-bipyridine: rational ligand design for the self-assembly of a 1-D coordination polymer

2015 ◽  
Vol 44 (4) ◽  
pp. 1866-1874 ◽  
Author(s):  
Nicholas J. Hurley ◽  
Jeremy M. Rawson ◽  
Melanie Pilkington
Keyword(s):  
Coordination Polymer ◽  
Self Assembly ◽  
Ligand Design ◽  
The Self ◽  
Polydentate Ligand ◽  
Binding Domains ◽  
1D Coordination Polymer ◽  
Rational Ligand Design

A new pyrazine functionalized polydentate ligand with distinct binding domains facilitates the self-assembly of a unique paddlewheel bridged 1D coordination polymer of formula {[Cu3(L3)2(Cl)2(OAc)6]·2H2O·2MeOH}n that has been structurally and magnetically characterized.

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