We herein report the synthesis, characterizations, and synchrotron X-ray charge-density studies of oxo-centered triruthenium(II,III,III) clusters [RuO(CHClCOO)(py)] () and [RuO(CHClCOO)(CO)(py)] () (py = pyridine). Dichloroacetate was chosen for its large scattering factor of the Cl atom, and its electron-withdrawing nature results in significant stabilization of the targeted lower-valent Ru state in the cluster framework. Multipole analysis revealed that the difference in electron populations between two crystallographically independent Ru centers is small for (Δ = 0.30 e) but large for (Δ = 1.46 e). Remarkable differences between and are also found in their static deformation density maps; substantial local charge depletion was found around the central μO atom for , which is less pronounced for . According to the topological characterization of Ru-μO bonds associated with the bond critical point, bcp, the electron density, ρ, is in the range of 0.79-0.89 e Å, and the total energy density, , is in the range of -0.21 to -0.05 hartree Å. These findings represent the first charge-density distribution analysis of mixed-valence multinuclear Ru complexes including comparison between 3d and 4d transition-metal systems.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.inorgchem.4c02381 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structural and bioinformatics analyses identify deoxydinucleotide-specific nucleases and their association with genomic islands in gram-positive bacteria.
Nucleic Acids Res
January 2025
CSSB Centre for Structural Systems Biology, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Dinucleases of the DEDD superfamily, such as oligoribonuclease, Rexo2 and nanoRNase C, catalyze the essential final step of RNA degradation, the conversion of di- to mononucleotides. The active sites of these enzymes are optimized for substrates that are two nucleotides long, and do not discriminate between RNA and DNA. Here, we identified a novel DEDD subfamily, members of which function as dedicated deoxydinucleases (diDNases) that specifically hydrolyze single-stranded DNA dinucleotides in a sequence-independent manner.
View Article and Find Full Text PDFComputational microscopy with coherent diffractive imaging and ptychography.
Nature
January 2025
Department of Physics and Astronomy, University of California, Los Angeles, Los Angeles, CA, USA.
Microscopy and crystallography are two essential experimental methodologies for advancing modern science. They complement one another, with microscopy typically relying on lenses to image the local structures of samples, and crystallography using diffraction to determine the global atomic structure of crystals. Over the past two decades, computational microscopy, encompassing coherent diffractive imaging (CDI) and ptychography, has advanced rapidly, unifying microscopy and crystallography to overcome their limitations.
View Article and Find Full Text PDFThree-dimensional architecture and linearized mapping of vibrissa follicle afferents.
Nat Commun
January 2025
Bernstein Center for Computational Neuroscience Berlin, Humboldt-Universität zu Berlin, Berlin, Germany.
Understanding vibrissal transduction has advanced by serial sectioning and identified afferent recordings, but afferent mapping onto the complex, encapsulated follicle remains unclear. Here, we reveal male rat C2 vibrissa follicle innervation through synchrotron X-ray phase contrast tomograms. Morphological analysis identified 5% superficial, ~32 % unmyelinated and 63% myelinated deep vibrissal nerve axons.
View Article and Find Full Text PDFQuantitative Structural and Compositional Elucidation of Real-World Pharmaceutical Tablet Using Large Field-of-View, Correlative Microscopy-Tomography Techniques and AI-Enabled Image Analysis.
Pharm Res
January 2025
Synthetic Molecule Pharmaceutical Sciences, Genentech, Inc., 1 DNA Way, South San Francisco, CA, 94080, USA.
Purpose: The purpose of this study is to present a correlative microscopy-tomography approach in conjunction with machine learning-based image segmentation techniques, with the goal of enabling quantitative structural and compositional elucidation of real-world pharmaceutical tablets.
Methods: Specifically, the approach involves three sequential steps: 1) user-oriented tablet constituent identification and characterization using correlative mosaic field-of-view SEM and energy dispersive X-ray spectroscopy techniques, 2) phase contrast synchrotron X-ray micro-computed tomography (SyncCT) characterization of a large, representative volume of the tablet, and 3) constituent segmentation and quantification of the imaging data through user-guided, iterative supervised machine learning and deep learning.
Results: This approach was implemented on a real-world tablet containing 15% API and multiple common excipients.
Deciphering the Evolution of Current Distribution in Hybrid Silver Vanadium Oxide / Carbon Monofluoride Cathodes within Lithium Primary Batteries.
Chemphyschem
January 2025
Stony Brook University, Chemistry, Department of Chemistry, Stony Brook University, 11794, Stony Brook, UNITED STATES OF AMERICA.
For batteries to function effectively all active material must be accessible requiring both electron and ion transport to each particle. A common approach to generating the needed conductive network is the addition of carbon. An alternative approach is the electrochemically induced formation of conductive reaction products generated with intimate contact to the active material.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!