jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vincent Rigolot | Clémence Simon | Aude Bouchet | Veronica Di Battista | Dmitry Karpov | Boris Vauzeilles | Michel Sliwa | Sylvain Bohic | Christophe Biot | Cédric Lion
Source: ChemRxiv (preprint, 2024-02-13)
Field: Chemistry — Organic Chemistry

Click-ready Iridium(III) complexes as versatile bioimaging probes for bioorthogonal metabolic labeling Herein, we report the synthesis, photophysical characterization and validation of iridium(III)- polypyridine complexes functionalized for click chemistry and bioorthogonal chemistry, as well as their versatile applications as probes in bioimaging studies exploiting metabolic labeling of intracellular glycoconjugates. The designed dyes are conjugated to chemical reporters in a specific manner within cells by CuAAC ligation and display attractive photophysical properties in the UV-visible range. They are indeed highly photostable and emit in the far-red to near-IR region with long lifetimes and large Stokes shifts. We demonstrate that they can be efficiently used to monitor nascent sialylated glycoconjugates in bioorthogonal MOE studies with a varied panel of optical and non-optical techniques, namely conventional UV-Vis laser scanning confocal microscopy (for routine purposes), UV-Vis time-resolved luminescence imaging (for specificity and facilitated multiplexing with nano- environment sensitivity), synchrotron radiation based X-ray Fluorescence nanoimaging (for high resolution, elemental mapping and quantification in situ) and inductively coupled plasma mass spectrometry (for routine quantification on cell populations with high statistical confidence). The synthesized Ir(III) complexes were utilized in single labeling experiments, as well as in dual click- labeling experiments utilizing two distinct monosaccharide reporters relevant to the same metabolic pathway. Bioorthogonal chemistry ; Click chemistry ; Chemistry ; Fluorescence ; Iridium ; Bioconjugation ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Biochemistry ; Optics Click Chemistry and Applications ; Advanced Biosensing Techniques and Applications ; Monoclonal and Polyclonal Antibodies Research
Authors: Yating Ye | Carlos M. Cruz | Benjamin Doistau | Enrique Colacio | Claude Piguet | Juan Manuel Herrera | Juan‐Ramón Jiménez
Source: Inorganic Chemistry (article, 2024-11-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Self-Assembled Tetrahedral [Cr<sup>III</sup><sub>4</sub>L<sub>6</sub>]<sup>12+</sup> Cage Displaying Near-Infrared Spin-Flip Photoluminescence The thermodynamically controlled self-assembly of bis-bidentate quaterpyridine ligand, L = 2,2':5',5″:2″,2‴-quaterpyridine, with Cr<sup>II</sup> and subsequent oxidation to Cr<sup>III</sup> yields the first photoluminescent tetrahedral [Cr<sup>III</sup><sub>4</sub>L<sub>6</sub>]<sup>12+</sup> molecular cage. Single-crystal X-ray diffraction reveals the presence of two homochiral cages (ΛΛΛΛ and ΔΔΔΔ) in the unit cell that crystallize as a racemic mixture. Additionally, a PF<sub>6</sub> anion is observed inside the cavity, in line with isostructural cages built with Ni<sup>II</sup> or Fe<sup>II</sup>. Each corner of the polyhedron is occupied by weakly antiferromagnetically coupled {Cr(bipy)<sub>3</sub>}<sup>3+</sup> (bipy = 2,2'-bipyridine) patterns, as revealed by magnetometry. Upon light excitation in the UV-vis region, spin-flip luminescence from the <sup>2</sup>E/<sup>2</sup>T<sub>1</sub> excited states with a maximum at 727 nm (13755 cm<sup>-1</sup>) was detected at room temperature. The measured excited state lifetime of 183 μs is longer than the 102 μs recorded for the mononuclear [Cr(bipy)<sub>3</sub>]<sup>3+</sup> complex under anaerobic conditions, whereas the luminescence quantum yields are in the same order of magnitude and amount to 10<sup>-2</sup> %. The photoluminescence brightness, <i>B</i>, calculated using the maxima of the absorption spectra for both species, goes from 14 M<sup>-1</sup>·cm<sup>-1</sup> for the mononuclear compound to 90 M<sup>-1</sup>·cm<sup>-1</sup> for the tetrahedral cage. This 6-fold improvement is observed across the entire excitation wavelength range, and it is due to the incorporation of four light-harvester units in the molecular cage. Chemistry ; Photoluminescence ; Isostructural ; Crystallography ; Excited state ; Luminescence ; Electron paramagnetic resonance ; Analytical Chemistry (journal) ; Crystal structure ; Atomic physics ; Nuclear magnetic resonance Magnetism in coordination complexes ; Supramolecular Chemistry and Complexes ; Lanthanide and Transition Metal Complexes
Authors: Changqing Sun
Source: ChemRxiv (preprint, 2024-03-07)
Field: Chemistry — Inorganic Chemistry

The Extended Hydrogen Bond: A Coupling Pair of Flexible and Polarizable Dipoles Being essential to life on earth, the hydrogen bond and its configuration, performance, and functionality become increasingly inspiring. We humbly share a three-body coupling X:R-Y system involving a pair of retractable and polarizable Z-X and R-Y dipoles. The (:) is the negative polar end of a dipole. The X:R-Y bond covers at least four situations, meets the unique criterion of force combination, and possesses at least five characteristics. Specifically, the lone-pair-engaged N/O:H-O/N/C bonds feature properly the performances of H2O and CHNO molecular assemblies; the dipolar MP or atomic vacancy V0 replaced MP:R-Y bonds could coordinate molecular physisorption for catalysis and hydrogen storage; and the polarity-inverted M^+-O_2-:M^P formed during chemisorption drives the oxidation bonding and electronic dynamics. The combination of X:R attraction and X:Y repulsion is decisive to the performance of the X:R-Y system that follows the hydrogen bond cooperability and polarizability (HBCP) regulation in the segmental length, energy, and specific heat [Sun et al, Phys Rep 2023; 998:1-68]. The X:R-Y exhibits extraordinary adaptivity, recoverability, sensitivity, catalytic capability, and chemical reactivity. A perturbation such as mechanical compression, thermal loading, electronic polarization, or molecular undercoordination changes the X—Y distance by lengthening one segment and shortening the other. The HBCP premise has substantiated the understanding of water ice anomalies, molecular hydration interfaces, CHNO energetic assemblies, and oxygen chemisorption, inspiring promising ways of thinking about single-atom catalysis and low-dimensional high-TC superconductivity. Further extension of this amplification to other areas such as biological science and cell engineering would be even more fascinating and promising. Polarizability ; Hydrogen bond ; Dipole ; Coupling (piping) ; Chemical physics ; Bond ; Materials science ; Computational chemistry ; Physics ; Molecular physics ; Chemistry ; Nanotechnology ; Quantum mechanics ; Business ; Molecule ; Composite material Inorganic Fluorides and Related Compounds
Authors: Jalal Sadeghizadeh‐Yazdi | Gulzar Ahmad Nayik | M.S. Hajimirzadeh | Naieme Akramzade
Source: Journal of Food Quality and Hazards Control (review, 2024-09-29)
Field: Materials Science — Biomaterials

Application of Nanomaterials in Food Packaging: A Review Study Nanotechnology is one of the unused innovations which has opened its way to different businesses, and is broadly utilized in several areas. One of these industries which play a crucial role in wellbeing of the community is bundling industry. This is a review study conducted on nanotechnology in food packaging. Data collection was based on study features, nanotechnology, nano-composites, and food packaging. The results of research studies have revealed that nanotechnology-based packaging was able to repair packages and prevent food spoilage. Advantages of nanotechnology in food industry, including the ability to enrich as well as encapsulate and preserve useful compounds for their controlled delivery to the target cell, the ability to cover undesirable flavors, the utilization of dynamic, and shrewdly packaging and its application in food quality and security diagnostics have encouraged using this technology. Using these packages will protect food against exchange of oxygen and moisture from the external. Furthermore, nano-materials can be used to protect food from spoilage. Natural polymers such as sugars and proteins are able to form green nano-composites in combination with nano-materials and biomaterials such as cellulose nanofibers, which are non-toxic, biodegradable, and biocompatible, and are transformed into the environment by decomposing organisms. Knowing the capabilities of nanotechnology, it is hoped that the current food packaging systems can be modified and products can be introduced to the community in accordance with the culture of proper nutrition. Food packaging ; Nanomaterials ; Nanotechnology ; Materials science ; Food science ; Chemistry Nanocomposite Films for Food Packaging
Authors: Kristine L. Konkol | Wyatt D. Wilcox | Seth C. Rasmussen
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

2,3-Bis(2-pyridyl)thieno[3,4-<i>b</i>]pyrazine and its ruthenium(<scp>ii</scp>) complexes: a new bidentate bridging ligand for enhanced metal–metal communication A new bidentate bridging ligand, bis(2-pyridyl)thieno[3,4-<i>b</i>]pyrazine is reported, along with its mono- and bi-metallic Ru(II) complexes as representative examples. Spectroscopic, electrochemical and X-ray crystallographic characterization of these species is reported, with the separation of the two Ru(III)/Ru(II) couples of the bimetallic complex suggesting better metal-metal communication than classical polypyridyl analogues. Pyrazine ; Bridging ligand ; Metal ; Denticity ; Ruthenium ; Ligand (biochemistry) ; Chemistry ; Bridging (networking) ; Ring (chemistry) ; Stereochemistry ; Catalysis ; Organic chemistry ; Receptor ; Computer science Synthesis and Biological Evaluation ; Synthesis and Reactivity of Heterocycles ; Metal complexes synthesis and properties
Authors: Liudi Ji | Juntao Wang | Zeyu Li | Xiaoming Zhu | Peng Hu
Source: Molecules (article, 2024-07-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chiral Star-Shaped [CoIII3LnIII] Clusters with Enantiopure Schiff Bases: Synthesis, Structure, and Magnetism Two enantiomeric pairs of new 3d-4f heterometallic clusters have been synthesized from two enantiomer Schiff base derivatives: (<i>R</i>/<i>S</i>)-2-[(2-hydroxy-1-phenylethylimino)methyl] phenol (<i>R</i>-/<i>S</i>-H<sub>2</sub>L). The formulae of the series clusters are Co<sub>3</sub>Ln(<i>R</i>-L)<sub>6</sub> (Ln = Dy (<b>1R</b>), Gd (<b>2R</b>)), Co<sub>3</sub>Ln (<i>S</i>-L)<sub>6</sub> (Ln = Dy (<b>1S</b>), Gd (<b>2S</b>)), whose crystal structures and magnetic properties have been characterized. Structural analysis indicated that the above clusters crystallize in the chiral <i>P</i>2<sub>1</sub>3 group space. The central lanthanide ion has a coordination geometry of <i>D</i><sub>3</sub> surrounded by three [Co<sup>III</sup>(L)<sub>2</sub>]<sup>-</sup> anions using six aliphatic oxygen atoms of L<sup>2-</sup> featuring a star-shaped [Co<sup>III</sup><sub>3</sub>Ln<sup>III</sup>] configuration. Magnetic measurements showed the presence of slow magnetic relaxation with an effective energy barrier of 22.33 K in the Dy<sup>III</sup> derivatives under a zero-dc field. Furthermore, the circular dichroism (CD) spectra of <b>1R</b> and <b>1S</b> confirmed their enantiomeric nature. Enantiopure drug ; Magnetism ; Star (game theory) ; Chemistry ; Enantioselective synthesis ; Combinatorial chemistry ; Stereochemistry ; Physics ; Catalysis ; Organic chemistry ; Condensed matter physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Moushakhi Ghosh | Kumar Gaurav | Prakash Panwaria | Srinu Tothadi | Shabana Khan
Source: ChemRxiv (preprint, 2024-07-02)
Field: Chemistry — Organic Chemistry

N-Heterocyclic Silylene-Copper(I)-Aryl Complex: Multitasking Cu(I) Synthon In this work, we have prepared [PhC{N(tBu)}2SiN(SiMe3)2] (1) coordinated organocopper(I) complexes (2 and 3) and utilized them as a useful synthon for the aryl group transfer and cleavage of a variety of homolytic and heterolytic bonds. Complex 2 was used as a mesityl transfer reagent in the C–C cross-coupling reaction that led to the formation of the coupled products in excellent yields. Further, we have demonstrated the reaction of 2 with compounds having B–B and Se–Se bonds, which led to the formation of dimeric µ-boryl bound Cu(I) complex (6) and a new class of unprecedented NHSi-supported copper-selenides (8 and 9). Finally, this new synthetic methodology smoothly afforded several elusive NHSi-copper amide complexes (10-14). Synthon ; Silylene ; Human multitasking ; Copper ; Chemistry ; Aryl ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Silicon Organometallic Complex Synthesis and Catalysis ; Catalytic Cross-Coupling Reactions ; Ferrocene Chemistry and Applications
Authors: Javier Quirós-Huerta | José M. Troya | Miguel Clemente‐León | J.M. Clemente-Juan | Eugenio Coronado | Joaquín Soriano‐López
Source: ChemPlusChem (article, 2024-09-24)
Field: Materials Science — Materials Chemistry

A Novel Banana‐Shaped Mixed‐Metal Co/Fe Polyoxometalate Cluster The synthesis and characterization of a Co/Fe mixed-metal banana-shaped polyoxometalate with the formula [(Co<sub>2.5</sub>Fe<sub>0.5</sub>(H<sub>2</sub>O)PW<sub>9</sub>O<sub>34</sub>)<sub>2</sub>(PW<sub>6</sub>O<sub>26</sub>)]<sup>16-</sup> (Co<sub>5</sub>Fe) is reported. This transition-metal-substituted polyoxometalate readily assembles from its components in a one-pot reaction and crystallizes in the monoclinic space group P2<sub>1</sub>/c. The structure of Co<sub>5</sub>Fe can be considered a double sandwich composed by two B-α-{Co<sub>2.5</sub>Fe<sub>0.5</sub>PW<sub>9</sub>O<sub>40</sub>} Keggin units, in which one coordinatively saturated octahedral metal position is equally occupied by Co(II) and Fe(III) ions with a 50 % of site occupancy. These Keggin units are linked via a hexalacunary Keggin unit {PW<sub>6</sub>O<sub>26</sub>}. Single crystal X-ray diffraction and magnetic measurements support the proposed atom arrangement within the crystal structure. Magnetic measurements of these double trimeric unit {Co<sub>2.5</sub>Fe<sub>0.5</sub>O<sub>13</sub>}<sub>2</sub> show a combination of antiferromagnetic interactions, the presence of spin frustration, and the first-order spin-orbit coupling of Co(II) ions. Electrocatalytic water oxidation measurements show that Co<sub>5</sub>Fe displays low stability in both homogeneous and heterogeneous conditions. This is evidenced by the constant increase on the catalytic currents over time together with the appearance of polyoxometalate-derived electrode-bound species that can be responsible for the observed catalytic activity. Polyoxometalate ; Monoclinic crystal system ; Crystallography ; Cluster (spacecraft) ; Transition metal ; Materials science ; Octahedron ; Antiferromagnetism ; Catalysis ; Crystal structure ; Electrochemistry ; Inorganic chemistry ; Chemistry ; Physical chemistry ; Electrode ; Condensed matter physics ; Physics Polyoxometalates: Synthesis and Applications ; Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: David Szmalko | Richard A. Evans | Jessirie Dilag | Stuart Bateman
Source: Polymers (article, 2024-12-11)
Field: Materials Science — Biomaterials

Synthesis of Cyclic Oligomers of Polyether Ketone Ketone (PEKK) for Ring-Opening Polymerisation (ROP) Applications Entropy-Driven Ring-Opening Polymerisation represents an attractive mechanism to produce high-performance polymeric materials as it can be performed using neat, low-viscosity precursors and without the production of by-products or release of volatiles. Macrocyclic oligomers (MCOs) of polyether ketone ketone (PEKK) were synthesised and investigated as an <i>in situ</i> method of forming this high-performance thermoplastic. Cyclic oligomers were successfully synthesised by pseudo-high dilution methods, and the reaction conditions were optimised through careful addition of starting materials and carbonate base selection. These novel compounds were characterised, X-ray crystal structures were obtained, and the synthesis method was extended from the homopolymers to MCOs with the structural isomers predominantly used in industry. PEKK formed from MCOs were characterised by DSC, TGA and GPC and found to have similar glass transitions and molecular weight averages to those of a commercial PEKK polymer. Ketone ; Materials science ; Polymer chemistry ; Polymer ; Polymerization ; Thermoplastic ; Ring-opening polymerization ; Monomer ; Organic chemistry ; Chemistry ; Composite material biodegradable polymer synthesis and properties ; Synthesis and properties of polymers ; Polymer crystallization and properties
Authors: Simona Migliozzi | Yiting He | Panagiota Angeli | Yang Lan
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Enhancing Interfacial Elasticity Via Supramolecular Microgel Assembly for Improved Pickering Emulsions Stability Pickering emulsion ; Supramolecular chemistry ; Elasticity (physics) ; Materials science ; Chemical engineering ; Nanotechnology ; Polymer science ; Composite material ; Chemistry ; Crystallography ; Engineering ; Nanoparticle ; Crystal structure Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Advanced Materials and Mechanics
Authors: Waqas Iqbal | Najeeb-ur-Rehman | Niaz Wali
Source: arXiv (Cornell University) (preprint, 2024-03-06)
Field: Materials Science — Materials Chemistry

Synthesis and Structural Analysis of Multilayered Graphene via Microwave Atmospheric Pressure Plasma This study reports the successful synthesis of multilayered graphene sheets via microwave atmospheric pressure plasma. This innovative approach streamlines and expedites graphene production and other carbon nanostructures, eliminating the need for catalysts, solvents, or complex processing conditions. Ethanol is directly injected into a microwave-generated argon plasma plume, leading to the formation of graphene. Raman spectroscopy revealed characteristic peaks (2D, G, and D bands) confirming graphene composition, with defects indicated by the D band. X-ray diffraction analysis supported these findings, indicating a broad peak at 25 degree corresponding to the (002) plane, affirming a multi-layered graphene structure. Scanning electron microscopy exhibited crumpled, randomly oriented graphene sheets, albeit with uneven structures suggesting impurity incorporation. The presence of defects was quantified through the intensity ratio of the D to G band (ID/IG) in Raman spectroscopy, revealing a value of 0.80, signifying the presence of defects in the synthesized graphene. The 2D to G band intensity ratio (I2D/IG) suggested the existence of 7-10 graphene layers, highlighting the need for further optimization for enhanced graphene quality and purity. Graphene ; Microwave ; Atmospheric pressure ; Plasma ; Materials science ; Atmospheric-pressure plasma ; Nanotechnology ; Physics ; Meteorology ; Quantum mechanics Graphene research and applications ; Graphene and Nanomaterials Applications ; Boron and Carbon Nanomaterials Research
Authors: Aitor Herraiz | M. P. Morales | Lydia Martínez‐Parra | Nuria Arias‐Ramos | Pilar López‐Larrubia | Lucía Gutiérrez | Jesús Mejías | Carlos Díaz‐Ufano | Jesús Ruı́z-Cabello | Fernando Herranz
Source: ChemRxiv (preprint, 2024-01-19)
Field: Materials Science — Biomaterials

Periodic table screening for enhanced positive contrast in MRI and in vivo uptake in glioblastoma The quest for nanomaterial-based imaging probes that can provide positive contrast in MRI is fueled by the necessity of developing novel diagnostic applications with potential for clinical translation that current gold standard probes cannot provide. Although interest in nanomaterials for positive contrast has increased in recent years, their study is less developed than that of traditional negative contrast probes in MRI. In our search for new magnetic materials with enhanced features as positive contrast probes for MRI, we decided to explore the chemical space to comprehensively analyze the effects of different metals on the performance of iron oxide nanomaterials already able to provide positive contrast in MRI. To this end, we synthesized 30 different iron-oxide-based nanomaterials. Thorough characterization was performed, including multivariate analysis, to study the effect of different variables on their relaxometric properties. Based on these results, we identified the best combination of metals for in vivo imaging and tested them in different experiments. First, we tested its performance on magnetic resonance angiography using a concentration ten times lower than that clinically approved for Gd. Finally, we studied the capability of these nanomaterials to cross the affected blood-brain barrier in a glioblastoma model. The results showed that the selected nanomaterials provided excellent positive contrast at large magnetic field and were able to accumulate at the tumor site, highlighting the affected tissue. Nanomaterials ; Contrast (vision) ; Magnetic resonance imaging ; In vivo ; Glioblastoma ; Materials science ; Nuclear magnetic resonance ; Biomedical engineering ; Nanotechnology ; Medicine ; Radiology ; Computer science ; Artificial intelligence ; Cancer research ; Physics ; Biology Nanoparticle-Based Drug Delivery ; Lanthanide and Transition Metal Complexes ; MRI in cancer diagnosis
Authors: Frank Glorius | Chetan C. Chintawar | Ranjini Laskar | Debanjan Rana | Felix Schäfer | Nele Van Wyngaerden | Subhabrata Dutta | Constantin G. Daniliuc
Source: ChemRxiv (preprint, 2024-04-03)
Field: Chemistry — Organic Chemistry

Photoredox-Catalyzed Amidyl Radical Insertion to Bicyclo[1.1.0]butanes Heteroaromatic rings play a prominent role in medicinal chemistry, featuring in numerous biologically relevant molecules. However, unlike benzene ring the saturated and structurally rigid bioisosteric mimetics of heteroaromatic rings are rarely known, mainly due to the inherent challenges associated with the stability and synthesis of heteroatom-substituted C(sp3)-rich polycyclic hydrocarbons. We envisioned that the strategic and highly selective insertion of different heteroatomic units to bicyclo[1.1.0]butanes (BCBs) could offer an ideal platform to access diverse heterobicyclo[n.1.1]alkanes. Herein, by circumventing the intrinsic challenges associated with the reaction of BCBs with heteroatomic radicals, we report a photoredox-catalyzed highly regio- and chemoselective insertion of amidyl radicals to BCBs, which provided direct access to 2-oxa-4-azabicyclo[3.1.1]hept-3-enes. Detailed experimental and computational studies have been carried out to underpin the mechanistic paradigm of this reaction. The newly synthesized heterobicyclic motifs are structurally rigid and exhibit well-defined exit vectors, the two important molecular properties in medicinal chemistry. Moreover, various downstream transformations were carried out with these compounds, highlighting their utility as versatile building blocks in synthetic chemistry. Bicyclic molecule ; Chemistry ; Medicinal chemistry Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Catalytic Cross-Coupling Reactions