jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dongyuan Ju | Chen Liang | Chaoyue Zhang | Peishen Li | Zhiguang Song
Source: Asian Journal of Organic Chemistry (article, 2024-02-12)
Field: Chemistry — Inorganic Chemistry

A Chiral Triazole Ligand for Enantiodivergent Catalysis in Asymmetric 1,4‐Addition of Arylboronic Acid Abstract Here, we reported a new type of chiral triazole‐oxazoline ligands for enantiodivergent catalysis. These ligands feature subtle modifications to the 1,2,3‐triazole skeleton and were systematically explored in the context of palladium‐catalyzed 1,4‐addition reactions of arylboronic acid to cyclic β‐substituted enones. The introduction of specific substituents on the triazole ligand led to switchable enantioselectivity, accompanied by consistently high yields. Chemistry ; Oxazoline ; Ligand (biochemistry) ; Triazole ; Context (archaeology) ; Catalysis ; Palladium ; 1,2,3-Triazole ; Stereochemistry ; Enantioselective synthesis ; Combinatorial chemistry ; Organic chemistry ; Receptor Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions
Authors: Jiangchao Xu | Zhang Li-yan | Yusheng Shi | Chun Liu
Source: Sensors (article, 2024-06-22)
Field: Materials Science — Materials Chemistry

Carbazolyl-Modified Neutral Ir(III) Complexes for Efficient Detection of Picric Acid in Aqueous Media Based on the electron-deficient property of picric acid (PA), two neutral Ir(III) complexes <b>1</b> and <b>2</b> modified with the electron-rich carbazolyl groups were synthesized and characterized. Both <b>1</b> and <b>2</b> exhibit aggregation-induced phosphorescence emission (AIPE) properties in THF/H<sub>2</sub>O. Among them, <b>2</b> is extremely sensitive for detecting PA with a limit of detection of 0.15 μM in THF/H<sub>2</sub>O. Furthermore, the selectivity for PA is significantly higher compared to other analytes, enabling the efficient detection of PA in four common water samples. The density functional theory calculations and the spectroscopic results confirm that the sensing mechanism is photo-induced electron transfer (PET). Picric acid ; Detection limit ; Chemistry ; Selectivity ; Aqueous solution ; Electron transfer ; Phosphorescence ; Analyte ; Density functional theory ; Photochemistry ; Fluorescence ; Physical chemistry ; Computational chemistry ; Organic chemistry ; Chromatography Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Katarzyna Z. Donato | Gavin Kok Wai Koon | Sarah J. Lee | Alexandra Carvalho | Huı Tan | Mariana C. F. Costa | Jakub Tolasz | P. Ecorchard | Paweł Piotr Michałowski | Ricardo K. Donato | Antionio Helio Castro Neto
Source: ChemRxiv (preprint, 2024-03-01)
Field: Materials Science — Materials Chemistry

Dataset for the synthesis and characterization of disordered metallic carbon materials from graphene edge chemistry This dataset provides a comprehensive account of the intricate processes involved in the rational design, synthesis, and characterization of anisotropic metallic carbon materials. The materials were derived through the hydrolytic oxidation of graphene sheets, followed by meticulous self-assembly and mild annealing. The resulting products are highly percolated carbon networks, preserving the essential basal area of the source graphene. Structured into various sections, this dataset aims to furnish detailed insights crucial for supporting extensive investigations into these carbon materials. Section S1 delves into simulations that elucidate the reactivity of hydroxyl radicals in the hydrolytic oxidation process, pinpointing optimal conditions for their selective use in edge-hydrolysis of graphene. Additionally, it explores the molecular dynamics of edge-hydrolyzed graphene sheets, unraveling their self-assembly behavior and the formation of highly ordered films. Section S2 meticulously describes the source materials and optimal protocols, aligning with insights gained from simulations. In Section S3, the dataset explores the impact of synthesis protocols on the processability of hydrolyzed graphene and anticipates potential applications. Sections S4 to S7 present detailed characterization protocols, meticulously divided into morphology, composition, mechanical properties, and thermal/electronic transport, ensuring the inclusion of all essential details for reproducibility in core characterizations. Finally, Section S8 presents a table summarizing the general properties of the final annealed metallic carbon film (G0). This dataset thus serves as a valuable resource, providing a robust foundation for in-depth studies and fostering a comprehensive understanding of the multifaceted aspects of anisotropic metallic carbon materials. Graphene ; Characterization (materials science) ; Carbon fibers ; Enhanced Data Rates for GSM Evolution ; Nanotechnology ; Materials science ; Metal ; Computer science ; Metallurgy ; Composite material ; Artificial intelligence Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Advanced Materials Characterization Techniques
Authors: B. Stefanov | Boriana Tzaneva | Valentin Mateev | Ivo Iliev
Source: Applied Sciences (article, 2024-10-25)
Field: Materials Science — Materials Chemistry

Electroless Copper Patterning on TiO2-Functionalized Mica for Flexible Electronics The formation of conductive copper patterns on mica holds promise for developing cost-effective flexible electronics and sensing devices, though it is challenging due to the low adhesion of mica’s atomically flat surface. Herein, we present a wet-chemical method for copper patterning on flexible mica substrates via electroless copper deposition (Cu-ELD). The process involves pre-functionalizing 50 µm thick muscovite mica with a titanium dioxide (TiO2) layer, via a sol–gel dip-coating method with a titanium acetylacetonate-based sol. Photolithography is employed to selectively activate the TiO2-coated mica substrates for Cu-ELD, utilizing in situ photodeposited silver (Ag) nanoclusters as a catalyst. Copper is subsequently plated using a formaldehyde-based Cu-ELD bath, with the duration of deposition primarily determining the thickness and electrical properties of the copper layer. Conductive Cu layers with thicknesses in the 70–130 nm range were formed within 1–2 min of deposition, exhibiting an inverse relationship between plating time and sheet resistance, which ranged from 600 to 300 mΩ/sq. The electrochemical thickening of these layers to 1 μm further reduced the sheet resistance to 27 mΩ/sq. Finally, the potential of Cu-ELD patterning on TiO2-functionalized mica for creating functional sensing devices was demonstrated by fabricating a functional resistance temperature detector (RTD) on the titania surface. Mica ; Nanotechnology ; Copper ; Materials science ; Metallurgy Nanoporous metals and alloys ; Advanced Sensor and Energy Harvesting Materials
Authors: Blanca Parra‐Cadenas | Israel Fernández | Fernando Carrillo‐Hermosilla | Joaquín García‐Álvarez | David Elorriaga
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Addition of allyl Grignard to nitriles in air and at room temperature: experimental and computational mechanistic insights in pH-switchable synthesis A straightforward and selective conversion of nitriles into highly substituted tetrahydropyridines, aminoketones or enamines by using allylmagnesium bromide as an addition partner (under neat conditions) and subsequent treatment with different aqueous-based hydrolysis protocols is reported. Refuting the conventional wisdom of the incompatibility of Grignard reagents with air and moisture, we herein report that the presence of water allows us to promote the chemoselective formation of the target tetrahydropyridines over other competing products (even in the case of highly challenging aliphatic nitriles). Moreover, the careful tuning of both the reaction media employed (acid or basic aqueous solutions for the hydrolysis protocol) and the electronic properties of the starting nitriles allowed us to design a multi-task system capable of producing either β-aminoketones or enamines in a totally selective manner. Importantly, and for the first time in the chemistry of main-group polar organometallic reagents in non-conventional protic solvents (<i>e.g.</i>, water), both experimental and computational studies showed that the excellent efficiency and selectivity observed in aqueous media cannot be replicated by using standard dry volatile organic solvents (VOCs) under inert atmosphere conditions. Chemistry ; Combinatorial chemistry ; Organic synthesis ; Organic chemistry ; Computational chemistry ; Catalysis Asymmetric Synthesis and Catalysis ; Chemical Synthesis and Reactions ; Chemical Reaction Mechanisms
Authors: Rahul Kumar Saini | Satyendra Kumar Pandey
Source: Advanced Synthesis & Catalysis (article, 2024-07-03)
Field: Chemistry — Organic Chemistry

Annulative Coupling of <i>β</i>‐Ketosulfoxonium Ylides and <i>β</i>‐Ketothioamides: Access to Thiazolines and Thiazolidin‐4‐Ones Abstract A catalyst‐ and additive‐free one‐step protocol for synthesizing thiazolines and thiazolidin‐4‐ones, utilizing the annulative coupling between β‐ketosulfoxonium ylides and β‐ketothioamides has been described. The dual functionalization of β‐ketosulfoxonium ylides through S‐alkylation and intramolecular N‐cyclization leads to the generation of both C−S and C−N bonds. The developed synthetic methods facilitate the synthesis of diverse functionalized thiazolines and thiazolidin‐4‐one derivatives, validated through large‐scale reactions. Chemistry ; Coupling (piping) ; Combinatorial chemistry ; Stereochemistry ; Computational chemistry ; Metallurgy Synthesis of heterocyclic compounds ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Sulfur-Based Synthesis Techniques
Authors: Chloé Breton‐Patient | Sébastien Billotte | Patricia Duchambon | Gaëlle Fontaine | Sophie Bombard | Sandrine Piguel
Source: ChemBioChem (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

Light‐Activatable Photocaged UNC2025 for Triggering TAM Kinase Inhibition in Bladder Cancer Photopharmacology is an emerging field that utilizes photo-responsive molecules to enable control over the activity of a drug using light. The aim is to limit the therapeutic action of a drug at the level of diseased tissues and organs. Considering the well-known implications of protein kinases in cancer and the therapeutic issues associated with protein kinase inhibitors, the photopharmacology is seen as an innovative and alternative solution with great potential in oncology. In this context, we developed the first photocaged TAM kinase inhibitors based on UNC2025, a first-in-class small molecule kinase inhibitor. These prodrugs showed good stability in biologically relevant buffer and rapid photorelease of the photoremovable protecting group upon UV-light irradiation (<10 min.). These light-activatable prodrugs led to a 16-fold decrease to a complete loss of kinase inhibition, depending on the protein and the position at which the coumarin-type phototrigger was introduced. The most promising candidate was the N,O-dicaged compound, showing the superiority of having two photolabile protecting groups on UNC2025 for being entirely inactive on TAM kinases. Under UV-light irradiation, the N,O-dicaged compound recovered its inhibitory potency in enzymatic assays and displayed excellent antiproliferative activity in RT112 cell lines. Prodrug ; Kinase ; Chemistry ; Context (archaeology) ; Small molecule ; Drug ; Biochemistry ; Cancer research ; Protein kinase A ; Biological activity ; Cancer cell ; Pharmacology ; Cancer ; In vitro ; Biology Photochromic and Fluorescence Chemistry ; Nanoplatforms for cancer theranostics ; Photoreceptor and optogenetics research
Authors: Nikolay V. Tkachenko | Yuto Yabuuchi | Kurtis M. Carsch | Hiroyasu Furukawa | Jeffrey R. Long | Martin Head‐Gordon
Source: The Journal of Physical Chemistry C (article, 2024-12-30)
Field: Chemistry — Inorganic Chemistry

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions The efficient storage of hydrogen is a critical challenge in the quest for sustainable energy solutions. Current adsorbent-based methods achieve satisfactory storage densities predominantly under cryogenic temperatures and/or high pressures, which imposes problems with cost-efficient and safe implementation of this technology. Materials that can bind hydrogen gas reversibly at ambient temperatures and more moderate pressures could play a pivotal role in enabling hydrogen-powered technologies. In this study, we use reliable computational modeling to investigate two synthetically feasible paths for tuning the enthalpy of H2 binding in MFU-4-type metal–organic frameworks (MOFs), aiming to maximize usable capacity. This study examines MIM4IICl3(bta)6 (bta– = benzotriazolate) Kuratowski-type clusters as a model for strong binding sites in MFU-4l frameworks. We systematically evaluate the impact of separately tuning the central MII metal ion (which plays a structural role) and the peripheral MI metal ion (which binds the substrate) on the energetics of H2 binding. Our computational study reveals that H2 binding at an MI site mostly follows the trend AgI < CuI < NiI < CoI < AuI while a larger central MII site generally weakens the H2 binding at a MI site. Importantly, we have identified three new combinations of MI and MII to achieve high fractional usable capacities of the total H2 adsorbed under a pressure swing from 5 to 100 bar at room temperature. Additionally, we examine the nature of the binding interaction between the peripheral metal atom and the hydrogen molecule. While charge transfer predominantly induces this interaction, for several atom combinations, a change in the polarization (associated with variations in the ionic radius of the MI binding atom) is another important factor for adjusting the strength of the interaction. We suggest that the proposed compositions of Kuratowski-type clusters are highly desirable synthetic targets for future laboratory study. USable ; Metal-organic framework ; Hydrogen storage ; Pairwise comparison ; Metal ; Materials science ; Hydrogen ; Type (biology) ; Chemistry ; Computer science ; Metallurgy ; Physical chemistry ; Adsorption ; Organic chemistry ; Artificial intelligence ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Hydrogen Storage and Materials
Authors: Jiasong Li | Ran Duan | Ephrahime S. Traore | Romie C. Nguyen | Ian Davis | Wendell P. Griffth | Douglas C. Goodwin | Andrzej A. Jarzęcki | Aimin Liu
Source: Angewandte Chemie International Edition (article, 2024-09-20)
Field: Materials Science — Materials Chemistry

Indole <i>N</i> ‐Linked Hydroperoxyl Adduct of Protein‐Derived Cofactor Modulating Catalase‐Peroxidase Functions Bifunctional catalase-peroxidase (KatG) features a posttranslational methionine-tyrosine-tryptophan (MYW) crosslinked cofactor crucial for its catalase function, enabling pathogens to neutralize hydrogen peroxide during infection. We discovered the presence of indole nitrogen-linked hydroperoxyl adduct (MYW-OOH) in Mycobacterium tuberculosis KatG in the solution state under ambient conditions, suggesting its natural occurrence. By isolating predominantly MYW-OOH-containing KatG protein, we investigated the chemical stability and functional impact of MYW-OOH. We discovered that MYW-OOH inhibits catalase activity, presenting a unique temporary lock. Exposure to peroxide or increased temperature removes the hydroperoxyl adduct from the protein cofactor, converting MYW-OOH to MYW and restoring the detoxifying ability of the enzyme against hydrogen peroxide. Thus, the N-linked hydroperoxyl group is releasable. KatG with MYW-OOH represents a catalase dormant, but primed, state of the enzyme. These findings provide insight into chemical strategies targeting the bifunctional enzyme KatG in pathogens, highlighting the role of N-linked hydroperoxyl modifications in enzymatic function. Hydroperoxyl ; Catalase ; Peroxidase ; Cofactor ; Adduct ; Indole test ; Chemistry ; Biochemistry ; Enzyme ; Organic chemistry ; Radical Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Electrochemical sensors and biosensors
Authors: Mónica Liliana Reyes Galvis | Germán L. López-Barrera | Néstor A. Urbina-Suarez | Janet B. García-Martínez | Andrés F. Barajas-Solano
Source: Sci (article, 2024-12-10)
Field: Materials Science — Materials Chemistry

Optimizing Cyanobacterial Strain Selection for Antimicrobial Nanoparticle Synthesis: A Comprehensive Analysis This study presents the synthesis of metal nanoparticles (NPs) with antimicrobial properties from cyanobacterial biomass. Silver (AgNP), copper (CuNP), and zinc (ZnNP) nanoparticles were prepared from exopolysaccharides (EPSs) obtained from isolated cyanobacterial strains. The antimicrobial activity of AgNPs against Escherichia coli and Staphylococcus aureus was evaluated, and compared with CuNPs and ZnNPs, AgNPs were found to have a greater capacity to inhibit bacterial growth. The main factors influencing antimicrobial activity are the concentration and type of metal used. Using an optimized experimental design, specific conditions were established to maximize the antimicrobial efficacy of the synthesized NPs. The characterization of the nanoparticles included UV–VIS, FTIR, and EDX techniques, which confirmed the formation and purity of the AgNPs. This study highlights the effectiveness of cyanobacterial EPS as a reducing and stabilizing agent and provides a sustainable and efficient alternative for producing nanoparticles with biomedical applications. Antimicrobial ; Strain (injury) ; Selection (genetic algorithm) ; Computational biology ; Microbiology ; Nanotechnology ; Biology ; Computer science ; Materials science ; Artificial intelligence Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanotechnology research and applications
Authors: Ilya D. Kormschikov | Marina A. Polovkova | Gayane A. Kirakosyan | Alexander G. Martynov | Yulia G. Gorbunova | А. Yu. Tsivadze
Source: Molecules (article, 2024-01-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic Anisotropy of Homo- and Heteronuclear Terbium(III) and Dysprosium(III) Trisphthalocyaninates Derived from Paramagnetic 1H-NMR Investigation <sup>1</sup>H-NMR spectroscopy of lanthanide complexes is a powerful tool for deriving spectral-structural correlations, which provide a clear link between the symmetry of the coordination environment of paramagnetic metal centers and their magnetic properties. In this work, we have first synthesized a series of homo- (M = M* = Dy) and heteronuclear (M ≠ M* = Dy/Y and Dy/Tb) triple-decker complexes <b>[(BuO)<sub>8</sub>Pc]M[(BuO)<sub>8</sub>Pc]M*[(15C5)<sub>4</sub>Pc]</b>, where BuO- and 15C5- are, respectively, butoxy and 15-crown-5 substituents on phthalocyanine (Pc) ligands. We provide an algorithmic approach to assigning the <sup>1</sup>H-NMR spectra of these complexes and extracting the axial component of the magnetic susceptibility tensor, χax. We show how this term is related to the nature of the lanthanide ion and the shape of its coordination polyhedron, providing an experimental basis for further theoretical interpretation of the revealed correlations. Heteronuclear molecule ; Terbium ; Lanthanide ; Dysprosium ; Paramagnetism ; Crystallography ; Chemistry ; Tensor (intrinsic definition) ; Metal ; Anisotropy ; Nuclear magnetic resonance spectroscopy ; Nuclear magnetic resonance ; Materials science ; Physics ; Stereochemistry ; Ion ; Inorganic chemistry ; Condensed matter physics ; Geometry ; Mathematics ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Stephen Yang-En Guu | Fu‐Cheng Lin | Yu-Sen Chien | Alen Jhang | Yonhua Tzeng
Source: C – Journal of Carbon Research (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Low-Temperature Deposition of Diamond Films by MPCVD with Graphite Paste Additive Modern integrated circuits (ICs) take advantage of three-dimensional (3D) nanostructures in devices and interconnects to achieve high-speed and ultra-low-power performance. The choice of electrical insulation materials with excellent dielectric strength, electrical resistivity, strong mechanical strength, and high thermal conductivity becomes critical. Diamond possesses these properties and is recently recognized as a promising dielectric material for the fabrication of advanced ICs, which are sensitive to detrimental high-temperature processes. Therefore, a high-rate low-temperature deposition technique for large-grain, high-quality diamond films of the thickness of a few tens to a few hundred nanometers is desirable. The diamond growth rate by microwave plasma chemical vapor deposition (MPCVD) decreases rapidly with lowering substrate temperature. In addition, the thermal conductivity of non-diamond carbon is much lower than that of diamond. Furthermore, a small-grain diamond film suffers from poor thermal conductivity due to frequent phonon scattering at grain boundaries. This paper reports a novel MPCVD process aiming at high growth rate, large grain size, and high sp3/sp2 ratio for diamond films deposited on silicon. Graphite paste containing nanoscale graphite and oxy-hydrocarbon binder and solvent vaporizes and mixes with gas feeds of hydrogen, methane, and carbon dioxide to form plasma. Rapid diamond growth of diamond seeds at 450 °C by the plasma results in large-grained diamond films on silicon at a high deposition rate of 200 nm/h. Diamond ; Materials science ; Chemical vapor deposition ; Graphite ; Thermal conductivity ; Material properties of diamond ; Silicon ; Carbon film ; Grain size ; Composite material ; Plasma-enhanced chemical vapor deposition ; Dielectric ; Nanotechnology ; Optoelectronics ; Thin film Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Semiconductor materials and devices
Authors: Petia Bobadova‐Parvanova | Dylan Goliber | Eduardo Hernández | Daniel J. LaMaster | M. Graça H. Vicente
Source: Physchem (article, 2024-11-29)
Field: Materials Science — Materials Chemistry

Substituent Effects on the Photophysical Properties of a Series of 8(meso)-Pyridyl-BODIPYs: A Computational Analysis of the Experimental Data Recently, a series of 8(meso)-pyridyl-BODIPYs (2-pyridyl, 3-pyridyl, and 4-pyridyl) and their 2,6-substituted derivatives were synthesized and their structure and photophysical properties were studied both experimentally and computationally. One of the main observed trends was that the 2-pyridyl-BODIPYs were consistently less fluorescent than their 3-pyridyl and 4-pyridyl analogs, regardless of the 2,6-substituents. Herein, we extend our previous computational studies and model not only the ground but also the excited states of the entire series of previously synthesized meso-pyridyl-BODIPYs with the aim of explaining the observed differences in the emission quantum yields. To better understand the trends and the effect of 2- and 2,6-substitution on the photophysical and electron-density-related properties, we also model the ground and excited states of BODIPYs that were not synthesized experimentally, however represent a logical part of the series. We calculate a variety of molecular properties and propose that the experimentally observed low quantum yields for all 2-pyridyl-BODIPYs could be due to the very flat potential energy surfaces with respect to the rotation of the 2-pyridyl ring in the excited states, and the stability of a non-planar and significantly less fluorescent meso-2-pyridyl-BODIPY structure. Substituent ; Series (stratigraphy) ; Chemistry ; Computational chemistry ; Photochemistry ; Stereochemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Nanoplatforms for cancer theranostics