jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Metodej Dvoracek | C. E. Newman | Mikhail Drobizhev | Brendan Twamley | Mathias O. Senge | Sergei A. Vinogradov | Mikhail A. Filatov
Source: The Journal of Organic Chemistry (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Synthesis and Optical Properties of Unsymmetric Aromatically π-Extended BODIPY A series of unsymmetrically substituted BODIPY dyes featuring fused benzo- or naphtho-fragments on one pyrrolic unit were synthesized from the corresponding pyrrolic precursors. The synthetic route was optimized using a modular approach based on the condensation of formylpyrroles with alkylpyrroles, enabling the identification of precursor combinations that minimize byproduct formation and improve preparative yields. The resulting benzo- and naphtho-fused BODIPYs display intense fluorescence in the red region, with emission maxima spanning 590-680 nm and fluorescence quantum yields ranging from 0.27 to 0.84. Their two-photon absorption (2PA) properties were studied both experimentally and computationally. An increase in the two-photon absorption cross-section with an increase in the size of the π-conjugated system was observed, reaching 80 GM for the naphthoBODIPY derivative. These findings demonstrate the potential of π-extended BODIPY scaffolds as NIR-active fluorophores with enhanced nonlinear optical properties. BODIPY ; Fluorescence ; Absorption (acoustics) ; Condensation ; Chromophore ; Quantum yield Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Nanoplatforms for cancer theranostics
Authors: Muhammad Fadhillah Ansyari | Yovi Utami
Source: METAL Jurnal Sistem Mekanik dan Termal (article, 2025-11-25)
Field: Materials Science — Polymers and Plastics

Tailored Polyurethane Composite Foams for Automotive and Biomedical Applications: Influence of Polyol–Isocyanate Ratios on Density, Texture, and Formation Time Polyurethane (PU) composite foams have gained significant attention in both the automotive and biomedical industries due to their lightweight structure, tunable mechanical properties, and excellent thermal and acoustic insulation. This study examines how varying the polyol–isocyanate ratio (1:1, 2:3, and 3:2) influences the physical characteristics of PU foams, particularly density, texture, and formation time. Using a batch mixing and molding process, three formulations were synthesized and evaluated. The foam with a 2:3 ratio produced a rigid structure (density: 0.045 g/cm³), suitable for automotive applications such as vibration dampening and structural interior panels. In contrast, the 3:2 ratio resulted in a soft, flexible foam (density: 0.047 g/cm³), which may be applicable in biomedical cushioning, prosthetics, or pressure-relieving supports. The 1:1 ratio generated a semi-rigid foam with the lowest density (0.032 g/cm³), indicating potential use in hybrid comfort–support systems. Formation times ranged from 7.18 to 15 minutes. The results demonstrate that the mechanical and physical properties of PU foams can be customized by adjusting the reactant ratios, enabling their application across multiple sectors. This study provides a foundational understanding of formulation–property relationships for PU composites and supports their integration into energy-efficient vehicles and human-centered biomedical devices. Composite number ; Automotive industry ; Molding (decorative) ; Polyurethane ; Thermal ; Polymer Polymer composites and self-healing ; Polymer Foaming and Composites ; Carbon dioxide utilization in catalysis
Authors: A. Kozłowski | Kristina Lindgren | Gino Mangiante | Tobias Köhnke
Source: RSC Sustainability (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Man-made textile fibres from pectin Low-methyl esterified pectin with a degree of methylation of 33% was shaped into continuous textile fibres via wet spinning with a calcium chloride coagulation bath. Pectin ; Textile ; Polymer science ; Materials science ; Composite material ; Chemistry ; Food science Textile materials and evaluations
Authors: Lorenzo Di Terlizzi | Davide Ravelli | Burkhard Koenig
Source: ChemRxiv (preprint, 2025-08-06)
Field: Chemistry — Organic Chemistry

Photocatalytic transformation of aliphatic heterocycles and electron-poor alkenes into functionalized heteroarenes In this work we employed the photochemistry of tetrabutylammonium decatungstate (TBADT) combined with Cobalt to achieve the one-pot synthesis and functionalisation of heteroarenes. This strategy has been tested on several electron-poor alkenes to achieve different fsubstituted heteroarenes in a green, sustainable and scalable approach. Photocatalysis ; Transformation (genetics) ; Electron ; Photochemistry ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Physics Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Chemical Synthesis and Reactions
Authors: Martin C. Dietl | Melina Maag | M. Scherr | Qiaoying Sun | J. Haug | Jürgen Graf | Frank Röminger | Matthias Rudolph | A. Stephen K. Hashmi
Source: ChemRxiv (preprint, 2025-06-03)
Field: Chemistry — Organic Chemistry

Late-Stage Modification of NHC Gold(I) Complexes: Fast Track to Ligand Design as a Key for New Reactivities in Gold-Catalysis Herein we report the synthesis of bulky N-heterocyclic carbene gold(I) complexes via an “on-metal” eightfold Suzuki coupling of a suitable precursor complex. An initial screening revealed the optimal reaction conditions furnishing a series of extremely bulky gold(I) complexes in extraordinary yields. One of these complexes shows one of the highest buried volumes published so far. This synthetic potential of this complex to open up completely new reactivity patterns was demonstrated by inverting the reactivity of gold catalysts towards 1,5-diynes, enabling a diastereoselective synthesis of benzofulvenes. Catalysis ; Ligand (biochemistry) ; Key (lock) ; Stage (stratigraphy) ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Computer science ; Materials science ; Organic chemistry ; Geology ; Operating system Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis ; Catalytic Alkyne Reactions
Authors: Subhasis Paul | Adam Richardson | Leslie T. Buck | Giovanni Centonze | Roberta Coccia | Francesca Sardelli | Mattia Silvi
Source: ChemRxiv (preprint, 2025-07-09)
Field: Chemistry — Organic Chemistry

Thianthrenium Salt Mediated Homologative 1,3-Dielectrophilic Activation Strategy for Alkene Difunctionalization The chemical introduction of heteroatoms via alkene difunctionalization (e.g., dihydroxylation, diamination, dihalogenation) is a traditional route to convert abundant olefins into highly functionalized building blocks. While the transformation of unactivated alkenes to difunctionalized products bearing the newly installed heteroatom handles in 1,2-relationship is well established, access to the corresponding 1,3-pattern remains elusive. Herein, we disclose a thianthrenium salt mediated homologative dielectrophilic activation method for unactivated alkenes with wide functional group tolerance. The strategy opens access to 1,3-diazides, diamines, diols, dihalides, dithiols as well as to the full matrix of their heterodifunctionalized products from abundant olefins. At the core of our strategy is the design of a novel sulfonium atom-transfer reagent, which undergoes selective bond cleavage to reveal a methyl thianthrenium radical, a versatile electrophilic homologative synthon which is unprecedented in synthesis. Alkene ; Chemistry ; Salt (chemistry) ; Combinatorial chemistry ; Pharmacology ; Stereochemistry ; Biochemistry ; Medicine ; Organic chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Catalytic Cross-Coupling Reactions ; Radical Photochemical Reactions
Authors: Jagrit Grover | Gaurav Prakash | Astam Mandal | Devika Ghosh | Siddhartha Sankar Maiti | Claire Empel | Debabrata Maiti
Source: Advanced Science (article, 2025-12-25)
Field: Chemistry — Organic Chemistry

A Generalized Approach for Distal C–H Arylation of Organic Building Blocks: Unveiling the Role of Counter Anion Aryl-aryl coupling at remote C-H sites remain a formidable challenge in organic synthesis, particularly for electronically biased arenes and heteroarenes. Herein, we report a generalized and versatile protocol for meta-selective C-H arylation using readily available aryl iodides as coupling partners. This strategy overcomes key limitations of prior methods such as reliance on boronic acids and limited substrate scope by employing a Pd(II)/Pd(IV) catalytic cycle assisted by a removable meta-directing group. Importantly, DFT studies revealed that the counter anion critically influences selectivity: trifluoroacetate reduces the activation energy for meta-C-H activation and thereby improving selectivity. This protocol is applicable to a wide array of functional groups and scaffolds, including phenylacetic acids, anilines, phenols, indolines, and pharmaceutical derivatives like Naproxen and Ketoprofen. Moreover, mechanistic investigations via isotope labeling and kinetic studies provide valuable insights into the reaction pathway. Post-arylation transformations, including directing group removal, further underscore the synthetic utility of this method. Overall, this work introduces a practical, mechanistically guided platform for remote C-H arylation, with broad implications for medicinal chemistry and complex molecule construction. Aryl ; Substrate (aquarium) ; Boronic acid ; Functional group ; Catalysis ; Organic synthesis ; Reagent ; Protocol (science) Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Chemical Reactions and Isotopes
Authors: Zhiqing Huang | Hulin Zhong | Te Li | Yang Gao | Yanping Huo | Qian Chen | Xianwei Li
Source: Asian Journal of Organic Chemistry (article, 2025-10-30)
Field: Chemistry — Organic Chemistry

1,2,4‐Oxadiazol‐5(4 <i>H</i> )‐Ones: Versatile Building Blocks in Synthetic Chemistry Abstract The rapid construction of densely functionalized molecules through the exploration of versatile multitasking building blocks holds significant synthetic potential for pharmaceuticals, agrochemicals, and advanced materials. Among these, 1,2,4‐oxadiazol‐5(4 H )‐ones have emerged not only as key scaffolds in biologically active molecules but also as highly adaptable synthons, enabling diverse synthetic transformations for the concise and selective assembly of functionalized architectures. Over the past decades, the reactivity profile of 1,2,4‐oxadiazol‐5(4 H )‐ones has been greatly expanded, facilitating their use as O‐ or N‐nucleophiles, nitrogen sources for direct C–H functionalization, directing groups, and internal oxidizing directing groups. These attributes allow for the efficient synthesis of diverse heterocyclic systems and complex molecular frameworks under mild and sustainable conditions. This review comprehensively summarizes recent advances in the synthetic applications of 1,2,4‐oxadiazol‐5(4 H )‐ones, covering their roles as bifunctional reagents, coupling partners, and redox‐active auxiliaries in transition‐metal‐catalyzed and metal‐free transformations. We also provide a critical outlook on future directions, including enantioselective catalysis, photoredox and electrochemical applications, and the integration of oxadiazolones in the synthesis of bioactive molecules and functional materials. It is anticipated that this review will inspire further innovation in the design and application of multitasking building blocks in synthetic chemistry. Human multitasking ; Bifunctional ; Oxidizing agent ; Enantioselective synthesis ; Synthetic biology ; Bioconjugation ; Molecule Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Zhong‐Yuan Lu | Bin Xu | Huimin Gao | Zhong-Yuan Lu
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Biomaterials

Understanding polymer encapsulation of enzymes: a dissipative particle dynamics simulation study on the regulation of structural characteristics of polymer nanocapsules Enzymes play a crucial role as catalysts in biological processes, and enzyme therapy-utilizing biological enzymes-has gained significant attention for disease treatment. However, a critical challenge in enzyme therapy is the effective delivery of exogenous enzymes while maintaining their catalytic activity. Encapsulating enzymes in polymers offers a promising strategy to enhance their stability, prolong their half-life in the bloodstream, and improve biocompatibility. In this study, we employ dissipative particle dynamics (DPD) simulations combined with a reaction model to investigate the polymerization dynamics and the formation of a polymer nanocapsule around a nanoparticle that models an enzyme under mild reaction conditions. Our results show that the formation of a well-structured polymer nanocapsule depends on the strong attraction between monomers and the nanoparticle surface, low hydrophobicity, moderate polymerization rates, and weak chain stiffness. To optimize polymer nanocapsule preparation, we also examine the ratio of initiator to crosslinker at different monomer concentrations, identifying conditions that lead to a well-constructed polymer nanocapsule with high monomer participation. Our model is adaptable to various enzyme and monomer types by modifying their structures and properties, offering valuable insights for the future design of polymer nanocapsules in enzyme delivery. Dissipative particle dynamics ; Polymer ; Enzyme ; Dissipative system ; Materials science ; Nanotechnology ; Chemistry ; Biochemistry ; Physics ; Thermodynamics ; Composite material Nanoparticle-Based Drug Delivery ; Hydrogels: synthesis, properties, applications ; Enzyme Catalysis and Immobilization
Authors: Wen Li | Yanping Feng | Jing Hu | Guofu Li | Yingchao Zhang
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2025-11-28)
Field: Chemistry — Inorganic Chemistry

Crystal structure of poly[μ <sub>2</sub> -3-(pyrazin-2-yl)-1,2,4-triazolato-k <sup>3</sup> <i>N:N′,N</i> ′′)(μ <sub>2</sub> -formato-k <sup>2</sup> O:O′)copper(II)], C <sub>7</sub> H <sub>5</sub> CuN <sub>5</sub> O <sub>2</sub> Abstract C 7 H 5 CuN 5 O 2 , monoclinic, P 2 1 / c , a = 10.5558(2) Å, b = 6.98460(10) Å, c = 11.3149(2) Å, β = 91.374(2)°, V = 833.99(2) Å 3 , Z = 4, R gt ( F ) = 0.0222, wR ref ( F 2 ) = 0.0620, T = 100 K. Crystal structure ; Crystal (programming language) ; Orthorhombic crystal system ; X-ray crystallography ; Hexagonal crystal system Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Oskars Bitmets | Bejan Hamawandi | Raitis Gržibovskis | José F. Serrano‐Claumarchirant | Muhammet S. Toprak | Kaspars Pudžs
Source: Sustainable Chemistry (article, 2025-10-25)
Field: Materials Science — Materials Chemistry

Enhanced Stability of Water-Processed Sb2Te3: PEO Thermoelectric Hybrids via Thiol-Based Surface Functionalization This study explores the development of a water-based hybrid thermoelectric (TE) material composed of Sb2Te3 nanoparticles (NPs) and polyethylene oxide (PEO). Sb2Te3 NPs were synthesized via the microwave-assisted colloidal route, where X-ray diffraction confirmed the purity and quality of the Sb2Te3 NPs. Key properties, including the Seebeck coefficient (S), electrical conductivity (σ), power factor (PF), and long-term stability, were studied. X-ray photoelectron spectroscopy (XPS) analysis revealed that exposure to water and oxygen leads to NP oxidation, which can be partially mitigated by hydrochloric acid (HCl) treatment, though this does not halt ongoing oxidation. Scanning electron microscopy (SEM) images displayed a percolation network of NPs within the PEO matrix. While the initial σ was high, a decline occurred over eight weeks, resulting in similar conductivity among all samples. The effect of surface treatments, such as 1,6-hexanedithiol (HDT), was demonstrated to enhance long-term stability. The results highlight both the challenges and potential of Sb2Te3/PEO hybrids for TE applications, especially regarding oxidation and durability, and underscore the need for improved synthesis and processing techniques to optimize their performance. This study provides valuable insights for the design of next-generation hybrid TE materials and emphasizes the importance of surface chemistry control in polymer–inorganic nanocomposites. Seebeck coefficient ; Surface modification ; X-ray photoelectron spectroscopy ; Thermoelectric effect ; Scanning electron microscope ; Oxide ; Conductivity Advanced Thermoelectric Materials and Devices ; Gas Sensing Nanomaterials and Sensors ; Nanomaterials and Printing Technologies
Authors: Shen Xinlei
Source: Chinese Industry and Technology of Eco-environment (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Study on the Adsorption Process of Antibiotics in Wastewater by Porous ZIF-8 Materials Antibiotics are widely used in the medical, livestock, and pharmaceutical industries. However, they have received extensive attention due to their ecological toxicity and bioaccumulation. Traditional treatment technologies are difficult to combine the characteristics of high efficiency, low cost, and convenient operation. The problem of the difficult and inefficient removal of antibiotics such as tetracyclines and sulfonamides needs to be solved urgently. The adsorption method is a commonly used industrial treatment method with simple operation and high removal efficiency. The selection of the adsorbent material is the key. ZIF-8 is a porous metal-organic framework material with a high specific surface area and stable performance. It is a potential new type of adsorbent material. This paper studies the application and performance of ZIF-8 porous material in the adsorption and purification of antibiotic wastewater. In this study, sulfanilamide and sulfamethoxazole were used as typical pollutants in antibiotic wastewater to evaluate the adsorption performance of ZIF-8. The results show that ZIF-8 exhibits high efficiency and a fast adsorption rate in the adsorption of antibiotics. In addition, the adsorption kinetic process and the isothermal adsorption curve were fitted, and the models were analyzed to further study the adsorption mechanism. This study provides a theoretical basis for the application of MOF materials in the treatment of antibiotic-containing wastewater and has guiding significance for solving the problem of antibiotic environmental pollution. Adsorption ; Wastewater ; Antibiotics ; Porosity ; Process (computing) ; Sewage treatment ; Pollutant Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Phosphorus and nutrient management
Authors: G.U. Begimova | A.A. Kuldanova | Y.V. Nechepurenko | A.A. Zhurtbayeva | I.A. Kurmanbayeva
Source: Chemical Journal of Kazakhstan (article, 2025-12-04)
Field: Materials Science — Biomaterials

SYNTHESIS AND CHARACTERIZATION OF THERMORESPONSIVE COMPOSITE PATCHES BASED ON GELLAN GUM, CHITOSAN, AGAR, AND POLY(2-OXAZOLINE) DERIVATIVES Biodegradable polymer composites were developed using gellan gum, agar–agar, and chitosan as natural matrices, with poly(2-ethyl-2-oxazoline) (PEOZ, 0.15 g) added as a functional modifier. Four film types (GG–Ch, GG–Ch–Ox, A–Ch, A–Ch–Ox) were evaluated for structural and physicochemical performance. The films showed thicknesses of 0.1648–0.3455 mm and masses of 3.70–5.68 g. Incorporation of PEOZ significantly improved folding endurance, increasing it from 68 to 90 cycles in gellan–chitosan and from 42 to 76 cycles in agar–chitosan composites. Swelling and sol–gel analyses revealed higher crosslinking density and lower soluble fraction in modified samples. FTIR spectra confirmed hydrogen bonding and electrostatic interactions, while SEM-EDS of GG–Ch–Ox demonstrated a homogeneous surface with Na⁺/Cl⁻ distribution, indicating efficient ionic crosslinking. The modified systems exhibit improved mechanical stability, water retention, and morphological uniformity, making them promising candidates for biomedical uses such as wound dressings and transdermal patches. Composite number ; Swelling ; Gellan gum ; Fourier transform infrared spectroscopy ; Polymer ; Characterization (materials science) ; Homogeneous ; Ionic bonding Nanocomposite Films for Food Packaging ; Hydrogels: synthesis, properties, applications ; Wound Healing and Treatments
Authors: Matthew W. Halloran | Roxanne Naumann | Aanchal Jaisingh | Nathan A. Romero | Michael D. Burkart
Source: Angewandte Chemie (article, 2025-02-18)
Field: Chemistry — Organic Chemistry

Renewable Terephthalates and Aromatic Diisocyanates from Galactose Abstract Aromatic diisocyanates, invaluable commodity chemicals for polymer manufacturing, are produced annually on megaton scales from petroleum‐derived diamines via phosgenation. Existing routes toward renewable alternatives are sparse and limited by access to functionalized aromatic starting materials, such as terephthalates. Herein, we report the development of a robust route to renewable terephthalates and aromatic diisocyanates from D‐galactose via Eastwood olefination and Diels–Alder cycloaddition, followed by a mild electrochemical decarboxylative aromatization. This process was developed and applied on gram‐scale to synthesize terephthalates, which were transformed into aromatic diisocyanates via Curtius rearrangement in flow. We demonstrate gram‐scale preparation of 1,4‐phenylene diisocyanate and 2,5‐toluene diisocyanate and formulation of these monomers to prepare fully renewable thermoplastic polyurethanes. Preparation of these renewable aromatic diisocyanates proceeds without the use of high‐pressure gases or costly transition‐metals and represents a novel route to fully renewable aromatic diisocyanates. Chemistry ; Galactose ; Organic chemistry ; Renewable energy ; Biology ; Ecology Carbohydrate Chemistry and Synthesis ; Antioxidants, Aging, Portulaca oleracea
Authors: Sakharam Baban Sangale
Source:  (article, 2025-05-31)
Field: Materials Science — Materials Chemistry

Poly(aniline)-Based Dye-Sensitized Solar Cells: Synthesis, Performance, and Future Prospects Abstract Dye-Sensitized Solar Cells (DSSCs) have garnered substantial attention due to their cost-effectiveness, ease of fabrication, and promising photovoltaic performance. Poly(aniline) (PANI), a conductive polymer with remarkable electrical properties, environmental stability, and facile synthesis, has emerged as a potential material for enhancing DSSC performance. This review delves into the synthesis methods of PANI for DSSC applications, its influence on performance metrics, stability challenges, and prospective research directions. The integration of PANI into DSSCs opens avenues for improved charge transport, reduced recombination, and enhanced efficiency, positioning it as a key material in the quest for sustainable solar energy technologies. Aniline ; Dye-sensitized solar cell ; Materials science ; Chemistry ; Organic chemistry ; Physical chemistry Advanced Nanomaterials in Catalysis ; Conducting polymers and applications ; Electrochemical sensors and biosensors