Search results for " ruthenium"

DFT/TD-DFT Framework of Mixed-Metal Complexes with Symmetrical and Unsymmetrical Bridging Ligands—Step-By-Step Investigations: Mononuclear, Dinuclear…

2021

Recently, mono- and dinuclear complexes have been in the interest of scientists due to their potential application in optoelectronics. Herein, progressive theoretical investigations starting from mononuclear followed by homo- and heterometallic dinuclear osmium and/or ruthenium complexes with NCN-cyclometalating bridging ligands substituted by one or two kinds of heteroaryl groups (pyrazol-1-yl and 4-(2,2-dimethylpropyloxy)pyrid-2-yl) providing the short/long axial symmetry or asymmetry are presented. Step-by-step information about the particular part that built the mixed-metal complexes is crucial to understanding their behavior and checking the necessity of their eventual studies. Evaluat…

Poly(alkylidenamines) dendrimers as scaffolds for the preparation of low-generation ruthenium based metallodendrimers

2011

The aim of this article is to highlight the use of nitrile-functionalized poly(alkylidenamines) dendrimers as building blocks for the preparation of low-generation ruthenium based cationic metallodendrimers having in view potential biomedical applications. Air-stable poly(alkylidenamines) nitrile dendrimers, peripherally functionalized with the ruthenium moieties [Ru(η5-C5H5)(PPh3)2]+ or [RuCl(dppe)2]+, have been prepared, characterized and are being studied for their anticancer activity. The followed strategy is based on the biological advantages associated with low-generation dendrimers, the known activity of ruthenium compounds as anticancer drugs and the stability of these dendrimers at…

L-arabinose adsorption on hydrogenated and hydrated ruthenium catalyst

2012

l-Arabinose Conformers Adsorption on Ruthenium Surfaces: A DFT Study

2012

Adsorption of 5 L-arabinose tautomers – one acyclic and four cyclic (α and β, pyranose and furanose) species – on a ruthenium surface was studied as a precursor-process of the, nowadays more and more, industrially important sugar catalytic hydrogenation on metal surfaces in water medium. The study was mostly referred to a 37-atom metal catalyst fragment, even though border-effects on the adsorption processes were also checked employing a 61-atom metal fragment. In order to figure out conformational effects on the title process the tautomer flexibility was, at first, investigated by the genetic-algorithm based code Balloon, considering the conformational spaces of the different aquo tautomer…

Characterization of Ruthenium-based Dye-Sensitized solar cells

2015

In this paper, we measure the main photoelectrical parameters of Dye Sensitized Solar Cells (DSSCs) based on ruthenium complexes at different irradiance levels, incident wavelengths, temperatures and hours of light soaking.

L-Arabinose adsorption on a Ru cluster

2011

Anticancer study of heterobimetallic platinum(II)-ruthenium(II) and platinum(II)-rhodium(III) complexes with bridging dithiooxamide ligand

2019

Abstract Three heterobimetallic platinum (II)/ruthenium (II) and platinum (II)/rhodium (III) complexes, A: Pt{S–S2C2(NR)2H}{μ-S2C2(NR)2}-[Ru (p-cymene)Cl], R = isoamyl; B: Pt{S–S2C2(NR)2H}{μ-S2C2(NR)2}[Rh (phpy)2], R = isoamyl; C: [Pt{S–S2C2(NR)2H}{μ-S2C2(NR)2}-[Rh(C5Me5)Cl]], R = benzyl, were prepared from mononuclear complexes 1 and 2, 1: [Pt (H-isoamyl2DTO)2]; 2: [Pt (H-benzyl2DTO)2], DTO = dithiooxamide, by reaction of 1 or 2 with the corresponding chlorido-bridged dimers, [Rh(C5Me5)Cl (μ-Cl)]2, [Ru (p-cymene)Cl (μ-Cl)]2 or [Rh (phpy)2 (μ-Cl)]2, and then evaluated as anticancer agents for the inhibition of the three proteolytic activities of human 20S proteasome, one of the main target …

Nanostructured Material Fabrication for Energy Conversion

2010

ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY

2021

International audience; The origin of enantioselectivity in the reaction of chiral Ru amino amide complexes in the asymmetric transfer hydrogenation of acetophenone was investigated using DFT calculations. For the most stable active catalysts, the full free energy profiles for the reaction were calculated according to the concerted hydrogen transfer mechanism. We succeeded in reproducing the experimentally observed enantioselectivity for the studied Ru amino amide complexes. Our results indicate that the high enantioselectivity can be explained by a stabilizing CH-π interaction existing between the phenyl group of acetophenone and the aromatic substituent of the catalyst, which plays a sign…

Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand: A Joint T…

2012

Two new heteroleptic iridium(III) complexes [Ir(ppy)(2)(pyr(2)bpy)][PF(6)] ([1a][PF(6)]) and [Ir(dfppy)(2)(pyr(2)bpy)][PF(6)] ([2a][PF(6)]), where Hppy = 2-phenylpyridine, Hdfppy = 2-(3,5-difluorophenyl)pyridine, and pyr(2)bpy = 5,5'-bis(pyren-1-yl)-2,2'-bipyridine, have been synthesized and fully characterized. The single-crystal structures of pyr(2)bpy and the complexes 4{[1a][PF(6)]}·2CH(2)Cl(2)·9H(2)O and [2a][PF(6)]·0.25CH(2)Cl(2)·H(2)O have been determined. The effect of the pyrene substituents on the electronic properties is investigated through a comprehensive photophysical and theoretical study on the two complexes in comparison to reference complexes without substituents on the an…