jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Man Pang Tang | Lihui Zhu | Yulin Deng | Yi‐Xiang Shi | Samuel Kin‐Man Lai | Xiaoyong Mo | Xin‐Yu Pang | Chunyu Liu | Wei Jiang | Edmund C. M. Tse | Ho Yu Au‐Yeung
Source: Angewandte Chemie (article, 2024-04-25)
Field: Chemistry — Organic Chemistry

Water and Air Stable Copper(I) Complexes of Tetracationic Catenane Ligands for Oxidative C−C Cross‐Coupling Abstract Aqueous soluble and stable Cu(I) molecular catalysts featuring a catenane ligand composed of two dicationic, mutually repelling but mechanically interlocked macrocycles are reported. The ligand interlocking not only fine‐tunes the coordination sphere and kinetically stabilizes the Cu(I) against air oxidation and disproportionation, but also buries the hydrophobic portions of the ligands and prevents their dissociation which are necessary for their good water solubility and a sustained activity. These catenane Cu(I) complexes can catalyze the oxidative C−C coupling of indoles and tetrahydroisoquinolines in water, using H 2 O 2 as a green oxidant with a good substrate scope. The successful use of catenane ligands in exploiting aqueous Cu(I) catalysis thus highlights the many unexplored potential of mechanical bond as a design element for exploring transition metal catalysis under challenging conditions. Copper ; Catenane ; Coupling (piping) ; Chemistry ; Oxidative phosphorylation ; Polymer chemistry ; Materials science ; Molecule ; Organic chemistry ; Metallurgy Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Oxidative Organic Chemistry Reactions
Authors: Hongbin Li | Zhihua Li | Yubao Peng | Zhuang Jiang | Xinyi Xiao
Source: Polymer Testing (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Enhance negative Poisson's ratio metamaterial through pyrolysis and semi-carbonization of resin precursor and in-situ self-assembly into polymer-graphene This study focuses on enhancing the toughness and strength of negative Poisson's ratio metamaterial (NRPM) through pyrolysis and carbonization of a polyethylene glycol diacrylate photocurable resin and in-situ self-assembling into polymer-graphene, and the mechanical properties of NRPM were significantly improved by the synergism of polymer-graphene and the resin matrix. Experimental results illustrated that maximum load of completely carbonized NRPM was 144.4 N, which was almost nine times higher than that of the untreated prototype. Moreover, the elastic modulus of completely carbonized NRPM was 2.46 MPa, which was only 1/8 of the untreated prototype, indicating a significant improvement in flexibility. Molecular dynamics simulations were conducted to study the self-assembly mechanism of polymer-graphene, conjunction with experiments, which offers new insights into the evolution of photocurable resins into polymer-graphene and opens up possibilities for fine-tuning the proportion of polymer-graphene and nanostructures for a broad range of multi-scenario applications of NRPM. Materials science ; Carbonization ; Graphene ; Polymer ; In situ ; Pyrolysis ; Composite material ; Metamaterial ; Polymer science ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Scanning electron microscope ; Optoelectronics Graphene research and applications ; Cellular and Composite Structures ; Polydiacetylene-based materials and applications
Authors: Seiya Ota | Miguel A. Soto | Brian O. Patrick | Saeid Kamal | Francesco Lelj | Mark J. MacLachlan
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

π-Extended ligands with dual-binding behavior: hindered rotation unlocks unexpected reactivity in cyclometalated Pt complexes Cyclometalated platinum complexes play a crucial role in catalysis, bioimaging, and optoelectronics. Phenylpyridines are widespread cyclometalating ligands that generate stable and highly emissive Pt complexes. While it is common practice to modify these ligands to fine-tune their photophysical properties, the incorporation of polycyclic aromatic hydrocarbons into the ligand's structure has been largely overlooked. This report describes the cyclometalation of naphthalenyl- and anthracenylpyridine ligands, which has resulted in ten new luminescent Pt<sup>II</sup> and Pt<sup>IV</sup> complexes. These species are enabled by a dual-binding behavior discovered in our polyaromatic-containing ligands. The introduction of naphthalenyl and anthracenyl groups unlocks dual binding modes, with the Pt center bonding to either of two distant carbon atoms within the ligand. These complexes exhibit both symmetric structures with two 5-membered metallacycles and asymmetric structures with 5- and 6-membered metallacycles. This work presents a strategy for the regioselective synthesis of Pt complexes with bespoke structures and photophysical properties. Our findings offer new opportunities in platinum chemistry and beyond, with potential implications for materials and technologies. Reactivity (psychology) ; Dual (grammatical number) ; Rotation (mathematics) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Computer science ; Medicine ; Philosophy ; Linguistics ; Artificial intelligence Magnetism in coordination complexes ; Organometallic Complex Synthesis and Catalysis ; Metal complexes synthesis and properties
Authors: Jingkui Yang | Dongping Yang
Source: Nanomaterials and Nanotechnology Advances (article, 2024-11-29)
Field: Chemistry — Physical and Theoretical Chemistry

A Brief Discussion on the Control of PTMEG Molecular Weight and Viscosity When the PTMEG unit produces PTMEG products, molecular weight and viscosity are the two most important indicators. Their stability directly affects the operation control and process conditions of downstream products. Controlling product stability and ensuring that the indicators are within the qualified range are the key to PTMEG production. At present, the unit adjusts the molecular weight and viscosity of the product by adjusting the feed ratio of unit 93, and fine-tunes the molecular weight and viscosity of the product by adjusting the temperature of the heat transfer oil of unit 96. From the perspective of reaction principle and product blending, this paper discusses the effects of the concentration of acetic acid and acetic anhydride in unit 93 and the temperature of the heat transfer oil in unit 96 on the molecular weight and viscosity of the PTMEG product, and optimizes the process operation. Viscosity ; Polymer science ; Materials science ; Thermodynamics ; Chemical engineering ; Composite material ; Physics ; Engineering Various Chemistry Research Topics
Authors: Shuo Liu | Yufan Zhang | Ningzhao Shang | Gao Y | Shigang Shen
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

The Dual Gain Strategy of Introducing Nickel Doping and Anchoring Amorphous Iron Oxyhydroxide Nanosheets on Zif-67 Achieves an Efficient Oxygen Evolution Reaction Nickel ; Dual (grammatical number) ; Amorphous solid ; Materials science ; Oxygen evolution ; Doping ; Oxygen ; Chemical engineering ; Nanotechnology ; Chemistry ; Metallurgy ; Optoelectronics ; Crystallography ; Organic chemistry ; Physical chemistry Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Electrocatalysts for Energy Conversion
Authors: Lifang Chen | Jin Li | Xi Yin
Source: ChemRxiv (preprint, 2024-02-20)
Field: Materials Science — Materials Chemistry

Angle-Dependent Electrocatalytic Activity of Twisted Bilayer Graphene for Hydrogen Evolution Reaction Two-dimensional (2D) materials are attractive for their unique electronic structures and catalytic properties. In this work, we propose to use the twist angle as a knob to tune the catalytic properties of 2D materials. As proof of concept, we investigate the effects of twist angle on the electrocatalytic properties of twisted bilayer graphene (tBLG). We predict the activity of tBLG with the twist angle of 13.174° and 21.787° for hydrogenation evolution reaction (HER) using the density functional theory (DFT) calculation and computational hydrogen electrode (CHE) approach. We calculate the hydrogen adsorption energy (ΔGH*) at various sites on tBLG and examine their angle-dependency. By comparing the GH* for different active sites of untwisted bilayer graphene (BLG) and tBLG, we find that the GH* decreases with the increase of twist angle. As a result, the thermodynamic limiting potential for HER increases with the twist angle. Furthermore, the ΔGH* shows a correlation with the layer distance and the site location on the 2D plane. Detailed analysis reveals that the twist of bilayer graphene could increase the z height (dz) of active sites as a function of their distance to the symmetry centers, alter the local geometry of active sites, and therefore modify the ΔGH*. These results indicate that the twist angle can be effectively used as a knob to fine-tune the electrocatalytic properties of 2D materials, promising a whole new family of twisted 2D catalysts. Bilayer graphene ; Twist ; Graphene ; Bilayer ; Materials science ; Catalysis ; Active site ; Condensed matter physics ; Chemical physics ; Chemistry ; Geometry ; Nanotechnology ; Physics ; Mathematics ; Membrane Graphene research and applications ; Advancements in Battery Materials ; Supercapacitor Materials and Fabrication
Authors: Marina Simona Robescu | Teodora Bavaro | Fabrizio Medici | Giovanna Speranza | Daniela Ubiali | Marco Rabuffetti
Source: Applied Sciences (article, 2024-07-17)
Field: Chemistry — Organic Chemistry

Improving the Phosphatase-Catalyzed Synthesis of 5′-Nucleotides: A Reaction Engineering Approach 5′-Phosphorylation of nucleosides is a reaction as important in nature and in industry as it is cumbersome to be performed. Whilst chemical phosphorylation relies on the use of harsh reagents, solvents, and conditions, as well as on the need for protection–deprotection steps, biocatalysis can be a tool to achieve one-step phosphorylation reactions, which are selective, protecting group-free, and occurring under mild and sustainable conditions. In this work, the wild-type non-specific acid phosphatase from Morganella morganii (PhoC-Mm) was expressed, purified, and used for the synthesis of inosine 5′-monophosphate (IMP), an important food additive, by using pyrophosphate (PPi) as an inexpensive phosphate donor in a fully aqueous medium at 30 °C. Via the fine-tuning of the reaction set-up taking into account the type of buffer, amount of PPi, mode/time of PPi addition, and enzyme and substrate concentration, PhoC-Mm could be used for catalyzing the phosphorylation of inosine (I) to IMP in a good yield and high purity (62% yield). The catalysis of the hydrolytic reaction direction, which is the primary function of phosphatases in nature, was here reversed to a certain extent by a reaction engineering approach, without the need for protein engineering strategies. Chemistry ; Phosphatase ; Biocatalysis ; Combinatorial chemistry ; Nucleotide ; Inosine ; Pyrophosphate ; Yield (engineering) ; Phosphorylation ; Reagent ; Biochemistry ; Catalysis ; Enzyme ; Organic chemistry ; Reaction mechanism ; Materials science Carbohydrate Chemistry and Synthesis ; Biochemical and Molecular Research ; Enzyme Catalysis and Immobilization
Authors: Benjamin Kovács | Tamás Földes | Márk Szabó | Éva Dorkó | Bianka Kótai | Gergely Laczkó | Tamás Holczbauer | Attila Domján | Imre Pápai | Tibor Soós
Source: ChemRxiv (preprint, 2024-01-23)
Field: Chemistry — Organic Chemistry

Single-Center, but Multipotent Lewis acids: Illuminating the Multiple Lewis Acidity of Triaryl-Boranes via Atropisomeric Dative Adducts We report the illumination of the exotic and peculiar molecular phenomenon of single-centered, but multiple Lewis acidity for triaryl boranes with fine-tuned steric effects and appropriate symmetry design. The existence of this unique molecular property was indirectly confirmed by the formation of B(sp3)–N(sp3) atropisomeric piperidine–borane adducts using state-of-the-art NMR techniques in combination with computational methods. Additional 19F EXSY experiments also revealed that these sterically strained piperidine–borane adducts display conformational interconversions, which take place via dissociative rather than rotameric mechanism. Steric effects ; Boranes ; Borane ; Chemistry ; Adduct ; Piperidine ; Lewis acids and bases ; Stereochemistry ; Affinities ; Computational chemistry ; Organic chemistry ; Catalysis Organoboron and organosilicon chemistry ; Advanced NMR Techniques and Applications ; Boron Compounds in Chemistry
Authors: Junghye Lee | Dajin Park | Eunji Jin | Soochan Lee | Jinhyu Lee | Hyunchul Oh | Wonyoung Choe
Source: ChemRxiv (preprint, 2024-07-12)
Field: Chemistry — Inorganic Chemistry

Programmable Merged-Net Porphyrinic Metal-Organic Frameworks for Water sorption Porous materials have attracted considerable interest as water sorbents due to their potential in a broad range of water sorption-related applications. Metal-organic frameworks (MOFs) are particularly notable for their high porosity and tunability. However, their limited hydrolytic stability often results in pore collapse, which significantly hinders their water sorption performance. To address this issue, an innovative design strategy based on reticular chemistry is essential to enhance structural stability and ensuring efficient water sorption. Herein, we introduce a novel synthetic approach for constructing a merged-net MOF structure using metallolinkers. Specifically, we employed a porphyrin linker to successfully synthesize a porphyrin-based merged-net MOF, UPF-5. This MOF demonstrates significantly enhanced hydrolytic stability and improved water sorption performance while maintaining high pore volume. Additionally, the structure of UPF-5 allows for the modification of accessible Zr6 nodes, enabling control over the pore environments and fine-tuning the water sorption properties. This programmable synthetic strategy for porphyrin-based merged-net MOFs not only significantly enhances the structural stability for practical applications, including water sorption, but also advances reticular chemistry by discovering unprecedented topologies in MOF chemistry. Sorption ; Metal-organic framework ; Net (polyhedron) ; Environmental science ; Environmental chemistry ; Chemistry ; Computer science ; Adsorption ; Organic chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications
Authors: Anil Kumar Nain | Lukas Millahn | Markus G. Gebauer | Linda Schmidt | Holger Kohlmann
Source: Chemistry of Materials (article, 2024-11-12)
Field: Materials Science — Materials Chemistry

Crystal Chemical Parameters for the Eu(II) Luminescence in Solid-State Metal Hydrides Metal hydrides are interesting hosts for activator ions, as they provide opportunities for the tuning of emission wavelengths in luminescent materials. The strong nephelauxetic effect of the hydride ion lowers the barycenter of the d levels and thus also the energy difference from the electronic ground state. General rules on this influence are lacking, however, due to the multitude of variables. Alkaline earth metal hydride halogenides MHX (M = Ca, Sr, Ba; X = Cl, Br, I) are ideally suited for examining the influence of crystal chemical parameters on luminescence properties because they crystallize isotypically in the tetragonal PbFCl type, a relatively simple crystal structure. MHX and Eu(II)-activated samples M0.99Eu0.01HX were synthesized by solid-state reactions and structurally characterized by X-ray and neutron powder diffraction, providing evidence of hydrogen positions. Refined crystal structure data for all nine compounds allow for elucidation of detailed crystal chemical systematics. From BaHCl to CaHI, the coordination of the cations changes from nine to eight, the crystal structure acquires a more pronounced layer character, and the bonding properties show a decreasing ionicity. These changes are also reflected in the luminescence spectra. For a given M, increasing the size of X has almost no influence on M–H distances but increases the emission wavelength considerably. The increasing nephelauxetic effect of halogen X is the most likely cause. Increasing the size of M for a constant X moderately increases M–H distances but strongly decreases the emission wavelength. Eu(II) luminescence in metal hydrides thus seems to be dominated by the M–H distances. The nephelauxetic effect of the halogen atoms is a secondary effect. Combining these effects with partial substitution of fluorine for hydrogen or one M for another offers ample opportunities for fine-tuning the luminescence properties of Eu(II) in metal hydride host compounds. Luminescence ; Solid-state ; Materials science ; Crystal (programming language) ; Metal ; Crystal structure ; Crystallography ; Inorganic chemistry ; Chemistry ; Physical chemistry ; Metallurgy ; Optoelectronics ; Computer science Luminescence Properties of Advanced Materials ; Inorganic Chemistry and Materials ; Nuclear materials and radiation effects
Authors: Changjiang Liu | Jialei Han | Zeyuan Li | Yadong Liu | Ruodai Wu | Shuaishuai Cao | Dalin Wu
Source: Macromolecular Bioscience (article, 2024-01-23)
Field: Chemistry — Organic Chemistry

Imidazolium‐Based Main‐Chain Copolymers With Alternating Sequences for Broad‐Spectrum Bactericidal Activity and Eradication of Bacterial Biofilms In response to the escalating challenge of bacterial drug resistance, the imperative to counteract planktonic cell proliferation and eliminate entrenched biofilms underscores the necessity for cationic polymeric antibacterials. However, limited efficacy and cytotoxicity challenge their practical use. Here, novel imidazolium-based main-chain copolymers with imidazolium (PIm<sup>+</sup>) as the cationic component are introduced. By adjusting precursor molecules, hydrophobicity and cationic density of each unit are fine-tuned, resulting in broad-spectrum bactericidal activity against clinically relevant pathogens. PIm<sup>+</sup>1 stands out for its potent antibacterial performance, with a minimum inhibitory concentration of 32 µg mL<sup>-1</sup> against Methicillin-resistant Staphylococcus aureus (MRSA), and substantial biofilm reduction in Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) biofilms. The bactericidal mechanism involves disrupting the outer and cytoplasmic membranes, depolarizing the cytoplasmic membrane, and triggering intracellular reactive oxygen species (ROS) generation. Collectively, this study postulates the potential of imidazolium-based main-chain copolymers, systematically tailored in their sequences, to serve as a promising candidate in combatting drug-resistant bacterial infections. Biofilm ; Cationic polymerization ; Staphylococcus aureus ; Escherichia coli ; Microbiology ; Chemistry ; Antibacterial activity ; Minimum inhibitory concentration ; Intracellular ; Copolymer ; Cytotoxicity ; Cytoplasm ; Antibiotics ; Bacteria ; Biology ; Biochemistry ; In vitro ; Polymer chemistry ; Organic chemistry Antimicrobial agents and applications ; Antimicrobial Peptides and Activities ; Bacterial biofilms and quorum sensing
Authors: Thushani Jayasundara | Ishanie Rangeeka Perera | Champika V. Hettiarachchi
Source: Materials Chemistry and Physics (article, 2024-12-16)
Field: Chemistry — Inorganic Chemistry

Fine-tuning electronic and semiconducting properties of Co-MOF-74 upon encapsulating aniline and its derivatives Aniline ; Materials science ; Electronic materials ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Organic and Molecular Conductors Research
Authors: Shaiani Maria Gil de Melo | Thiago dos Santos | Daniel Gedder Silva | Yugo Araújo Martins | Paul Eckhardt | Renata Fonseca Vianna Lopez | Till Opatz | Stefano Protti | Flávio da Silva Emery
Source: Chemistry - A European Journal (article, 2024-07-30)
Field: Materials Science — Materials Chemistry

Versatile Metal‐Free Arylation of BODIPY and Bis(BF<sub>2</sub>) Chromophores by Using Arylazosulfones in a Sunflow System BODIPYs have a well-established role in biological sciences as chemosensors and versatile biological markers due to their chemical reactivity, which allows for fine-tuning of their photophysical characteristics. In this work, we combined the unique reactivity of arylazo sulfones with the advantages of a "sunflow" reactor to develop a fast, efficient, and versatile method for the photochemical arylation of BODIPYs and other chromophores. This approach resulted in red-shifted emitting fluorophores due to extended electronic delocalization at the 3- and 5-positions of the BODIPY core. This method represents an advantageous approach for BODIPY functionalization compared to existing strategies. BODIPY ; Chromophore ; Reactivity (psychology) ; Delocalized electron ; Photochemistry ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Materials science ; Fluorescence ; Organic chemistry Luminescence and Fluorescent Materials ; Radical Photochemical Reactions ; Molecular Sensors and Ion Detection
Authors: Xinyi Zhang | Zhikang Han | Tianle Cao | Yue Zhu | Zengrong Wang | Zhaoyang Zhang | Zhaohui Zhou | Dongqing Zhang | Ni Yan | Yueyan Zhang | Gang He
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Multi-Responsive Thiazolothiazole Viologen-Based Electrochromic Materials for Smart Windows and Electronic Displays Viologen ; Electrochromism ; Computer science ; Electrochromic devices ; Materials science ; Nanotechnology ; Chemistry ; Optoelectronics ; Photochemistry ; Electrode Conducting polymers and applications ; Transition Metal Oxide Nanomaterials ; Polyoxometalates: Synthesis and Applications
Authors: Jitong Song | Xiaojun Liu | S. L. Yuan | Menghu Zhou | Zhi‐An Ren | Yang Li | Yuanji Xu | Fuyang Tian | Yanling Zhang | Lihua Liu
Source: Journal of Alloys and Compounds (article, 2024-08-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Comparison of two methods for achieving table-like magnetic entropy change in Eu-Ga-Ge clathrates Table (database) ; Materials science ; Thermodynamics ; Condensed matter physics ; Chemistry ; Physics ; Computer science ; Data mining Magnetic and transport properties of perovskites and related materials ; Rare-earth and actinide compounds ; Solid-state spectroscopy and crystallography