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25 results for “ruthenium”
NMR Data for "Unveiling a Key Catalytic Pocket for the Ruthenium NHC-Catalysed Asymmetric Heteroarene Hydrogenation" (DOI: 10.1039/D1SC06409F)
<p># NMR Data for "Unveiling a Key Catalytic Pocket for the Ruthenium NHC-Catalysed Asymmetric Heteroarene Hydrogenation" (DOI: 10.1039/D1SC06409F)</p> <p>In the following, the original NMR Data for the publication "Unveiling a Key Catalytic Pocket for the Ruthenium NHC-Catalysed Asymmetric Heteroarene Hydrogenation" (DOI: 10.1039/D1SC06409F) is provided. </p> <p>## Experimental methodology and associated data</p> <p>### Dataset 200113.40a</p> <p>Inside an argon filled glovebox, 4.6 mg of **1-A** (5.4 µmol) was dissolved in 0.65 mL THF-d<sub>8</sub> (distilled over sodium/benzophenone and stored over 3 Å molecular sieves), yielding a clear, dark yellow solution. The solution was then transferred into a medium pressure J Young NMR tube and sealed. Subsequently, initial NMR spectra under argon atmosphere were recorded (t = 0 h).</p> <p>Afterwards, 2 bar of H2 pressure were applied to the J Young NMR tube, resulting in a partial H<sub>2</sub> pressure of 1 bar (due to the presence of 1 bar argon). After shaking to dissolve the added H<sub>2</sub>, a slow color change to orange could be observed. The reaction was monitored using 1H NMR (Bruker AV 400, 400 MHz), showing consumption of dissolved H<sub>2</sub> as evidenced by a decrease in intensity for the H<sub>2</sub> signal at δ(1H) = 4.55 ppm. Six hours after the first addition of H<sub>2</sub>, the J Young NMR tube was re-pressurized with 2 bar H<sub>2</sub>, and again after 36 h, shaking the NMR tube regularly to dissolve H<sub>2</sub>. After the third pressurization, no further decrease of dissolved H<sub>2</sub> could be observed.</p> <p>#### NMR experiments and timestamps</p> <p>File name | NMR Experiment | Time stamp / h (relative to H<sub>2</sub> addition)<br> --- | --- | ---<br> 200113.40a.1 | 1H | 0<br> 200113.40a.2 | 1H | 0<br> 200113.40a.3 | 1H | 0.5<br> 200113.40a.4 | 1H | 1<br> 200113.40a.5 | 1H | 2.5<br> 200113.40a.6 | 1H | 2.5<br> 200113.40a.7 | 1H | 5 <br> 200113.40a.8 | 1H COSY-45 | 5<br> 200113.40a.9 | 1H | 6.5<br> 200113.40a.10 | 1H | 22.5<br> 200113.40a.11 | 1H | 30<br> 200113.40a.12 | 1H | 31<br> 200113.40a.13 | 29Si-inept | 31<br> 200113.40a.14 | 1H-29Si HMBC | 31<br> 200113.40a.15 | 1H | 45.5<br> 200113.40a.16 | 1H-29Si HMBC | 45.5<br> 200113.40a.17 | 1H | 55<br> 200113.40a.18 | 1H | 69.5<br> 200113.40a.110 | 1H (larger measurement window) | 22.5<br> 200113.40a.111 | 1H (larger measurement window) | 30<br> 200113.40a.115 | 1H (larger measurement window) | 45.5<br> 200113.40a.117 | 1H (larger measurement window) | 55<br> 200113.40a.118 | 1H (larger measurement window) | 69.5</p> <p>### Dataset 200117.40a</p> <p>69.5 h after the first addition of H<sub>2</sub> no significant changes could be observed in the 1H NMR spectra anymore. At this point, 0.15 mL of a 0.052 M solution of benzofuran in THF-d<sub>8</sub> (7.8 µmol benzofuran, ca. 1.5 equivalents relative to **1-A**) were added to the NMR tube while applying 2 bar of H<sub>2</sub> pressure. No significant color change was observed upon addition of the substrate. Subsequently, the NMR tube was sealed and the reaction was monitored using 1H NMR for an additional 119 h, especially following the hydride signals at δ(1H) = −3.7 ppm and δ(1H) = −3.8 ppm as well as the signals of 2,3-dihydrobenzofuran at δ(1H) = 4.48 ppm and δ(1H) = 3.15 ppm. After 119 h of reaction time, the color of the reaction solution had changed to light orange.</p> <p>#### NMR experiments and timestamps</p> <p>File name | NMR Experiment | Time stamp / h (relative to substrate addition)<br> --- | --- | ---<br> 200117.40a.1 | 1H | 0.5<br> 200117.40a.2 | 1H | 1.5<br> 200117.40a.3 | 1H | 7<br> 200117.40a.4 | 1H | 24<br> 200117.40a.5 | 1H | 24.5 <br> 200117.40a.6 | 1H | 72 <br> 200117.40a.7 | 1H COSY-45 | 72<br> 200117.40a.101 | 1H (larger measurement window) | 0.5<br> 200117.40a.103 | 1H (larger measurement window) | 7<br> 200117.40a.104 | 1H (larger measurement window) | 24</p>
Synthesis of Phenol-Tagged Ruthenium Alkylidene Olefin Metathesis Catalysts for Robust Immobilisation Inside Met-al-Organic Framework Support
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Catalysts</em> <strong>2023</strong>, <em>13</em>(2), 297; <a href="https://doi.org/10.3390/catal13020297">https://doi.org/10.3390/catal13020297</a></p> <p>The research was supported by the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 860322 for the ITN-EJD “Coordination Chemistry Inspires Molecular Catalysis” (CCIMC) and by the National Science Centre, Poland (OPUS grant 2017/27/B/ST5/00941).</p>
Suppl. files to: Cellular and molecular targets of nucleotide-tagged trithiola-to-bridged arene ruthenium complexes in the protozoan para-sites Toxoplasma gondii and Trypanosoma brucei
<p>These are supplementary files for the manuscript entitled:</p> <p>Cellular and molecular targets of nucleotide-tagged trithiolato-bridged arene ruthenium complexes in the protozoan parasites <em>Toxoplasma gondii</em>and <em>Trypanosoma brucei</em></p> <p>submitted to International Journal of Molecular Sciences</p> <p>by: <strong>Nicoleta Anghel<sup>1¥</sup>, Joachim Müller<sup>1¥*</sup>, Mauro Serricchio<sup> 2</sup>, Jennifer Jelk <sup>2</sup>, Peter Bütikofer<sup>2</sup>, Ghalia Boubaker<sup>1</sup>, Dennis Imhof<sup>1</sup>, Jessica Ramseier<sup>1</sup>, Oksana Desiatkina<sup>3</sup>, Emilia Păunescu<sup>3</sup>, Sophie Braga-Lagache<sup>4</sup>, Manfred Heller<sup>4</sup>, Julien Furrer<sup>3</sup>, Andrew Hemphill<sup>1*</sup></strong></p>
Self-Supported Polymeric Ruthenium Complexes as Olefin Metathesis Catalysts in Synthesis of Heterocyclic Compounds
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Catalysts</em> <strong>2022</strong>, <em>12</em>(10), 1087; <a href="https://doi.org/10.3390/catal12101087">https://doi.org/10.3390/catal12101087</a></p> <p>The research was performed within MAESTRO project and was funded by National Science Centre, Poland, grant number DEC-2019/34/A/ST4/00372.</p>
Data: A New Twist on the Light-Switch Effect: Controlling the fate of excited states with pH in a 4-hydroxythiazol-extended Ruthenium(II) dppz complex
<p>The peer-reviewed publication for this dataset has been published in <a href="https://doi.org/10.1021/acs.jpca.3c06179">J. Phys. Chem. A 2023, 127, 50, 10613–10620, DOI: 10.1021/acs.jpca.3c06179.</a> Please cite this when using the data.</p>
Libraries generated in: Using Machine Learning to Predict the Antibacterial Activity of Ruthenium Complexes
<p>Libraries generated in the manuscript: "<strong>Using Machine Learning to Predict the Antibacterial Activity of Ruthenium Complexes"</strong>. The libraries can be generated locally by running the code provided on <a href="https://github.com/TheFreiLab/RutheniumML">GitHub</a>, but are also provided here free to download.</p>
Raw Data for 'Efficient Access of Phenyl-Spaced 5,5´-Bridged Dinuclear Ruthenium Metal Complexes and the Effect of Dynamic Ligand Exchange on Catalysis'
<p>Herein, we provide the raw data for all figures being part of either the mansucript or the supporting information of the publication 'Efficient Access of Phenyl-Spaced 5,5’-Bridged Dinuclear Ruthenium Metal Complexes and the Effect of Dynamic Ligand Exchange on Catalysis'.</p>
Research Data: Supported Ruthenium Phosphide as a Promising Catalyst for Selective Hydrogenation of Sugars (doi.org/10.1002/ejic.202400117)
<p>Research Data for the Publication: "<span><span>Supported r</span><span>uthenium phosphide</span><span> </span><span>as a promising </span><span>catalyst for selective hydrogenation</span><span> </span><span>of sugars</span></span>" published by Wiley, European Journal of Inorganic Chemistry</p>
Parameters and simulations for two ruthenium complexes
<p>In this dataset we include the parameters for two ruthenium complexes, <em>cis-</em>[Ru(II)(dmso)<sub>4</sub>Cl<sub>2</sub>] and the hydrolyzed complex <em>trans-</em>[Ru(II)(dmso)<span><sub>2</sub>(H<sub>2</sub>O)<sub>3</sub></span>Cl<sub>2</sub>], called <strong>2</strong> and <strong>1.2</strong>, respectively. Each decompressed folder includes the parameters obtained using the MCPB.py program from Ambertools, the scripts used for solvation, as well as a sample simulation. </p>
Dataset for the publication: Ruthenium-Catalyzed "Open-Loop" Recycling of Polyethylene via Tandem Isomerization-Metathesis (ISOMET)
<p>This dataset contains the processed data collected in the research study titled "Ruthenium-Catalyzed “Open-Loop” Recycling of Polyethylene via Tandem Isomerization-Metathesis (ISOMET)" published in Green Chemistry.</p> <p> </p> <h3>Description of included data:</h3> <ul> <li>pyrolysis_product_dist_fig2.csv <ul> <li>Units: wt%</li> <li>wt% for heavy and light with respect to the total liquid fraction</li> <li>total liquid fraction = 100 - gases wt% - solids wt%</li> </ul> </li> <li>chain_length_dist_fig3.csv <ul> <li>Column compound: number of C-atoms in chain</li> <li>Columns before and after in mg</li> </ul> </li> <li>full_conv_exp_run1.csv and full_conv_exp_run2.csv <ul> <li>Column time in minutes</li> <li>Columns for propylene and butene in mmol</li> </ul> </li> <li>20mLDoE_fig4b.csv <ul> <li>Column temperature in °C</li> <li>Column pressure in bar</li> </ul> </li> <li>50mLDoE_fig4c.csv <ul> <li>Column temperature in °C</li> <li>Column pressure in bar</li> </ul> </li> <li>rep_batch_full_fig4d.csv <ul> <li>Column time in h</li> <li>Column propylene in mmol</li> <li>Column exchange: if "yes" gas phase was exchanged after measurement</li> </ul> </li> <li>tga_tipelin_610B_figS1.csv <ul> <li>Column temp in °C</li> <li>Column time in min</li> <li>Column mass in wt%</li> </ul> </li> <li>plot.py <ul> <li>Recreates all the figures in the publication. Requires the packages matplotlib, numpy, pandas, rwthcolors and scipy to be installed in the environment.</li> </ul> </li> </ul>
Dataset of light microscopy and image processing for ruthenium red staining - Rhamnogalacturonan-II dimerization deficiency impairs the coordination between growth and adhesion maintenance in plants
<p>This contains additional data relative to version 1, corresponding to a new versio of the manuscript. </p> <p>This dataset contains darkfield light microscopy images from ruthenium red stained <em>Arabidopsis thaliana </em>dark grown hypocotyls of various wildtype and mutant plants, along with the prossessing and quantified data (including segmented masks, corrected masks, raw quantification and processed quantification) reported in the study "Rhamnogalacturonan-II dimerization deficiency impairs the coordination between growth and adhesion maintenance in plants" (<a href="https://www.biorxiv.org/content/10.1101/2024.11.26.625362v1">https://www.biorxiv.org/content/10.1101/2024.11.26.625362v1</a>). Data was acquired following the method described in the publication. Processing of the raw data was perfomed using the RRQuant workflow (<a href="https://doi.org/10.5281/zenodo.14173186">10.5281/zenodo.14173186</a>).</p>
A tunable family of CAAC-ruthenium olefin metathesis catalysts modularly derived from a large-scale produced ibuprofen intermediate
<p>Data confirming the structure of the new compounds obtained within the project, published in <br><i><strong>Chem. Sci.</strong></i>, 2023,<strong>14</strong>, 10744-10755</p><p>The research was supported by the National Science Centre, Poland (OPUS grant DEC-2017/27/B/ST5/02563).</p>
Exploring the interfacial behavior of ruthenium complexes in ionic liquids: implications for supported ionic liquid phase catalysts, DOI: 10.1039/D4CP00247D
<p>The interaction of metal complexes with ionic liquids, with a particular focus on the stability and surface concentration of the metal centers, is crucial in applications involving catalysts based on supported ionic liquids. In this study, we synthesized the complexes [Ru(tpy)(bpy)Cl][PF<sub>6</sub>] and [Ru(tpy)(dcb)Cl][PF<sub>6</sub>] (tpy = 2,2′,2′′-terpyridine, bpy = 2,2′-bipyridine, dcb = 4,4′-dicarboxy-2,2′-bipyridine) and we prepared solutions using the ionic liquids (ILs) 1-ethyl-3-methylimidazolium acetate [C<sub>2</sub>C<sub>1</sub>Im][OAc] and 1-butyl-3-methylimidazolium hexafluorophosphate [C<sub>4</sub>C<sub>1</sub>Im][PF<sub>6</sub>]. The chemical environment of the Ru(II) metal center and the interfacial behavior of the complexes in the different IL solutions were determined using angle-resolved X-ray photoelectron spectroscopy (ARXPS). In [C<sub>4</sub>C<sub>1</sub>Im][PF<sub>6</sub>], [Ru(tpy)(bpy)Cl][PF<sub>6</sub>] maintains its chemical structure, while in [C<sub>2</sub>C<sub>1</sub>Im][OAc], partial changes in the chemical environment of the Ru center are indicated by XPS, likely due to ligand exchange. The presence of carboxylic acid functional groups in the bipyridyl ligand seems to inhibit this ligand exchange. The investigated complexes do not exhibit surface activity but are depleted from the IL/gas interface. These findings hold significance for the design of new supported ionic liquid phase catalysts based on Ru complexes.</p>
Unlocking the Fluorine-Free Buoy Effect: Surface-Enriched Ruthenium Polypyridine Complexes in Ionic Liquids, DOI: 10.1002/open.202400092
<p>Controlling the local concentration of metal complexes at the surface of ionic liquids (ILs) is a highly sought-after objective due to its pivotal implications in supported ionic liquid phase (SILP) catalysis. Equally important is to avoid per- and polyfluorinated substances due to environmental concerns. Herein, we investigate the surface enrichment of Ru polypyridyl complexes with fluorine-free alkylic side groups of varying lengths and shapes, using the hydrophilic IL [C<sub>2</sub>C<sub>1</sub>Im][OAc] as solvent. Additional charged carboxylate groups are included into the polypyridyl ligands to increase the solubility of the complex in the IL. When the ligand system is functionalized with long and hydrophobic alkyl side chains, the complex predominantly localizes at the IL/vacuum interface, as deduced from angle-resolved X-ray photoelectron spectroscopy. Conversely, in the presence of short or more bulky substituents, no surface enrichment is observed. This buoy-like behaviour with fluorine-free side groups is explored for 0.05 %<sub>mol</sub> to 1 %<sub>mol</sub> solutions. Intriguingly, surface saturation occurs at approximately 0.5 %<sub>mol</sub>, which is beneficial to the efficient operation of catalytic systems featuring high surface areas, such as SILP catalysts.</p>
Tuning the macroligand environment of a solid ruthenium phosphine catalyst for the hydrogenation of CO2 to formate
<p>This dataset contains all raw data to the manuscript "Tuning the macroligand environment of a solid ruthenium phosphine catalyst for the hydrogenation of CO2 to formate" of Arne Nisters, Nils Heim, Marcus Rose.</p>
Turn-on of a ruthenium complex photocatalysis by DNA-templated ligation - Raw data
<p>Raw data from analyses reported in the publication</p>
pH-Responsive Release of Ruthenium Metallotherapeutics from Mesoporous Silica-Based Nanocarriers
<div> <p>Ruthenium complexes are attracting interest in cancer treatment due to their potent cytotoxic activity. However, as their high toxicity may also affect healthy tissues, efficient and selective drug delivery systems to tumour tissues are needed. Our study focuses on the construction of such drug delivery systems for the delivery of cytotoxic Ru(II) complexes upon exposure to a weakly acidic environment of tumours. As nanocarriers, mesoporous silica nanoparticles (MSN) are utilized, whose surface is functionalized with two types of ligands, (2-thienylmethyl)hydrazine hydrochloride (H1) and (5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazine (H2), which were attached to MSN through a pH-responsive hydrazone linkage. Further coordination to ruthenium(II) center yielded two types of nanomaterials MSN-H1[Ru] and MSN-H2[Ru]. Spectrophotometric measurements of the drug release kinetics at different pH (5.0, 6.0 and 7.4) confirm the enhanced release of Ru(II) complexes at lower pH values, which is further supported by inductively coupled plasma optical emission spectrometry (ICP-OES) measurements. Furthermore, the cytotoxicity effect of the released metallotherapeutics is evaluated in vitro on metastatic B16F1 melanoma cells and enhanced cancer cell-killing efficacy is demonstrated upon exposure of the nanomaterials to weakly acidic conditions. The obtained results showcase the promising capabilities of the designed MSN nanocarriers for the pH-responsive delivery of metallotherapeutics and targeted treatment of cancer.</p> <p> </p> </div> <h2>Notes</h2>
Unexpected Latency of Z-Stereoretentive Ruthenium Olefin Metathesis Catalysts Bearing Unsymmetrical N-heterocyclic Carbene or Cyclic(alkyl)(amino)carbene Ligands
<p>Data confirming the structure of the new compounds obtained within the project, published in <em>Organometallics</em> <strong>2023</strong>, <em>42</em>, 2453–2459; <a href="https://doi.org/10.1021/acs.organomet.2c00428">doi.org/10.1021/acs.organomet.2c00428</a></p> <p>The research was supported by the National Science Centre, Poland (OPUS grant 2019/33/B/ST4/00874).</p>
Consumer-grade Polyethylene Recycling via Hydrogenolysis on Ultrafine Supported Ruthenium Nanoparticles
<p>Dataset for reproduction of figures in main manuscript</p>
Photostable Ruthenium(II) Isocyanoborato Luminophores and Their Use in Energy Transfer and Photoredox Catalysis
<p>Electronic data accompanying the publication in <em>JACS Au</em> <strong>2021</strong>,<em>1</em>, 819–832; https://pubs.acs.org/doi/10.1021/jacsau.1c00137</p>
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