jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ju Yang | Saisai Yu | Wendi Zhang | Dingyue Hu | Yejun Guan | Hongqin Li | Ming Liu
Source: ChemRxiv (preprint, 2025-05-01)
Field: Chemistry — Organic Chemistry

Chemically Stable Tetrazine-Based Porous Organic Cages with Post-Synthetic Modification via iEDDA Reactions Porous organic cages (POCs) have emerged as promising porous materials for a wide range of applications. However, their development is often limited by insufficient chemical stability and challenges in systematically functionization. Herein, we reported the design and synthesis of a tetrazine-based POC (TC1) with rigid tetra-hedral structures via a one-pot nucleophilic aromatic substitution reaction. TC1 exhibits high porosity, with a BET surface area at 1157 m2/g, and remarkable chemically stability, retaining its integrity even in concentrated acid. Its well-defined cavity size and electron-deficient environment enable effective SF6/N2 separation, as con-firmed by dynamic breakthrough experiments. Post-synthetic modification of TC1 via inverse electron-demand Diels-Alder (iEDDA) reactions yielded two functionalized cages (TC2 and TC3), which maintain good porosi-ty and display further enhanced chemical stability over a broad pH range (-1 to 15). Furthermore, cage-based networked materials (TC1-P1 and TC1-P2) were successfully constructed through the iEDDA polymerization using TC1 as building unit, resulting in tunable porous frameworks with improved CO2/N2 selectivity. Tetrazine ; Porosity ; Materials science ; Surface modification ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material Supramolecular Chemistry and Complexes ; Chemical Synthesis and Analysis ; Covalent Organic Framework Applications
Authors: Laura Andrea Rojas Palomino
Source: Universidad Industrial de Santander (article, 2025-02-12)
Field: Materials Science — Materials Chemistry

Cellulose Matrix Biocomposite and Carbon Quantum Dots for the Detection of Mercury in Aqueous Effluents Este estudio explora la influencia de las técnicas de purificación en las propiedades ópticas, la química superficial y las capacidades de detección de mercurio de los puntos cuánticos de carbono (CQDs). Se evaluaron dos métodos de purificación, diálisis (CQDs-DL) y cromatografía en columna (CQDs-CC). Los resultados demuestran diferencias significativas en la estructura de la superficie, ya que los CQDs-DL presentan más grupos NH2, NH3 e imina, lo que conduce a un mayor apagado de la fluorescencia en presencia de mercurio que los CQDs-CC, que presentan principalmente grupos NH2. El sensor, fabricado a partir de CQDs, se evaluó en solución y en un biocompuesto. El comportamiento del sensor se evaluó primero en solución, comparando ambos métodos de purificación. Posteriormente, se probó su rendimiento en un biocompuesto de nanocelulosa bacteriana (CQDs/TOCN), revelando que CQDs-CC ofrece una respuesta de extinción más estable y lineal. Además, el análisis de muestras reales de fuentes de agua contaminadas con mercurio confirmó la eficacia del sensor, ya que ambos CQDs mostraron cambios de fluorescencia al interactuar con el mercurio. Estos resultados sugieren que, aunque la diálisis es un método de purificación común, puede no ser siempre óptimo, ya que la cromatografía en columna ofrece una purificación fina adecuada para aplicaciones específicas de detección medioambiental. Este trabajo pone de relieve el potencial de los sensores basados en CQD para la monitorización en tiempo real de la contaminación por metales pesados en fuentes de agua. Mercury (programming language) ; Aqueous solution ; Effluent ; Bisphenol A ; Heavy metals ; Carbon fibers Carbon and Quantum Dots Applications ; Advanced Cellulose Research Studies ; Analytical chemistry methods development
Authors: Chen‐Yan Cai | Chao Hu | Rohan R. Merchant | Tian Qin
Source: ChemRxiv (preprint, 2025-08-04)
Field: Chemistry — Organic Chemistry

Direct Access to Acylboranes via Formal Condensation of Carboxylic Acids with Ligated Boranes The unique synthetic potential of acylboron species has long attracted attention from the synthetic chemistry community, but their broader application has been limited by challenges associated with their preparation. In this work, we report a mechanistically distinct radical-based C(acyl)–B cross-coupling strategy that enables a “formal condensation” between readily available carboxylic acids and easily accessible ligated boranes. The success of this transformation relies on the distinctive use of a phosphonite ligand, which achieves an optimal balance between the stability and reactivity of the borane moiety. This method demonstrates a broad substrate scope with high practical utility, and its strategic value has been further highlighted through diverse downstream derivatizations of the resulting acylborane compounds. Boranes ; Condensation ; Chemistry ; Organic chemistry ; Physics ; Boron Radical Photochemical Reactions ; Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods
Authors: Riccardo Ossana | Elise Michel | Rachel Méallet‐Renault | Gilles Clavier
Source: Research Square (preprint, 2025-09-03)
Field: Materials Science — Materials Chemistry

Synthesis and Characterization of a Nitrophenol Disubstituted BODIPY Halochromic Probe BODIPY ; Characterization (materials science) ; Nitrophenol ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Computer science ; Materials science ; Fluorescence ; Organic chemistry ; Physics ; Optics Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection
Authors: Maria Mumtaz | Humaira Bibi | Muhammad Saeed | Ali Haider | Mehwish Mehmood | A. Safdar | Hafsa Munir | Sadaf Aslam
Source: Insights-Journal of Health and Rehabilitation (article, 2025-10-12)
Field: Chemistry — Organic Chemistry

SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL SCREENING OF NOVEL THIOSEMICARBAZONES AND THEIR DERIVATIVES WITH MOLECULAR DOCKING STUDIES TO EXPLORE ANTI-MICROBIAL AND ANTI-DIABETIC POTENTIAL Background: Thiosemicarbazones (TSCs) are an important class of organosulfur compounds known for diverse biological activities, including antimicrobial, antiviral, anticancer, and enzyme-inhibitory effects. Their pharmacological potential arises from strong metal-chelating ability and flexible functionalization on the imine-thione framework. Owing to the growing prevalence of antimicrobial resistance and diabetes, the development of multifunctional therapeutic scaffolds such as TSCs has gained renewed scientific interest. Objective: This study aimed to synthesize, characterize, and evaluate two novel naphthalene-based thiosemicarbazone derivatives—WS-1 and WS-2—for their antimicrobial and antidiabetic potential, supported by molecular docking and in silico pharmacological profiling. Methods: WS-1 and WS-2 were synthesized through an acid-catalyzed condensation between thiosemicarbazide and either 1,5,7-trichloronaphthalene-2-carbaldehyde or 1,5,7-trihydroxynaphthalene-2-carbaldehyde, yielding 80% for each compound. Structural confirmation was achieved via UV-Vis and FT-IR spectroscopy. Antibacterial activity was tested against Bacillus subtilis (Gram-positive) and Escherichia coli (Gram-negative) using the agar disc diffusion method at concentrations up to 30 mg/mL. The antidiabetic activity was assessed by α-glucosidase inhibition assay at 50 µg/mL, using acarbose as a reference. Molecular docking was performed to explore interactions with α-glucosidase and bacterial target proteins, supported by in silico ADMET profiling. Results: Both compounds exhibited high structural purity and stability. WS-1 produced inhibition zones of 26 mm against B. subtilis and 24 mm against E. coli, while WS-2 showed moderate zones of 17 mm and 11 mm, respectively. In α-glucosidase assays, WS-2 inhibited 22.54% and WS-1 inhibited 11.44% compared with 40.38% for acarbose. Docking results demonstrated strong binding energies of −8.1 kJ/mol (WS-1) and −8.3 kJ/mol (WS-2) with key hydrogen and halogen interactions at the enzyme’s active site. Conclusion: The integrated experimental and computational findings confirm that WS-1 and WS-2 possess dual antimicrobial and antidiabetic activity. Their structural simplicity, stability, and drug-like in silico properties highlight these molecules as promising lead scaffolds for developing future multifunctional therapeutics. In silico ; Bacillus subtilis ; Docking (animal) ; Antimicrobial ; Escherichia coli ; Semicarbazone ; Antibacterial activity ; Active site Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Organic Chemistry Cycloaddition Reactions
Authors: Manisa Kongkaew | Imane El Moujarrad | Rozenn Le Parc | Parviz Mohammadi | Magali Gary‐Bobo | Carole Carcel | Guillaume Toquer | Philippe Trens | D. Maurin | Erwan Oliviero | Philippe Dieudonné-George | Michiharu Ogawa | Jean‐Louis Bantignies | Michel Wong Chi Man
Source: New Journal of Chemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Elaboration of hollow mesoporous organosilica nanospheres of various sizes Hollow mesoporous organosilica (HMO) nanoparticles with a controlled core cavity and a mesoporous organosilica shell are elaborated , the synthesis steps are checked by IR spectroscopy, the HMO are then tested for endocytosis and biocompatibility. Chemistry ; Elaboration ; Mesoporous material ; Mesoporous organosilica ; Nanotechnology ; Chemical engineering ; Mesoporous silica ; Organic chemistry ; Catalysis ; Humanities Mesoporous Materials and Catalysis
Authors: Marco Vinicio Mena-Valero | Daniela Cardona-González | Miriam De J. Velásquez-Hernández | Eva Martínez‐Ahumada | Nicolas Chanut | Elı́ Sánchez-González | Edmundo G. Percástegui | Rob Ameloot | Vojtěch Jančík
Source: Materials Today Chemistry (article, 2025-04-01)
Field: Chemistry — Inorganic Chemistry

Blurring the lines between MOF and HOF: Permanently porous hydrogen-bonded framework UNAM-2 based on a Cu13 metal- organic anion and a diamidinium cation Hydrogen-Bonded Frameworks ( HBFs ) have emerged as a class of porous supramolecular materials with myriad applications; however, achieving stability and structural control is challenging due to the fragility of hydrogen bonds. Here, we present an HBF UNAM-2 constructed from metal-organic [Cu II Cu I 12 (HL) 12 ] 8– Molecular Building Block ( MBB ) (obtained by dissolving another HBF UNAM-1 ) and terephthalamidinium chloride in water/formamide mixture. The Cu 13 MBBs engage in multiple charged-assisted hydrogen bonds, half of which correspond to carboxylate-amidinium salt bridges that account for the high stability of UNAM-2 , as it does not dissolve in water, formamide or other highly polar solvents and retains crystallinity even when heated to 473 K. Indeed, UNAM-2 retains its structure even after reversible N 2 , CO 2 , or corrosive SO 2 adsorption. We demonstrate for the first time that polynuclear complexes can be used as rigid, directional, and robust molecular building blocks, suggesting the great potential of MBBs for the development of hydrogen-bonded crystalline materials with predetermined structures and properties, similar to the use of secondary building units for MOF synthesis. • Robust Hydrogen-Bonded Framework UNAM-2 was obtained from another HBF UNAM-1 . • It contains Cu 13 and terephtalamidinium building blocks ( MBB ) and a unique topology. • The Cu 13 MBB is rigid, directional, robust and akin to SBUs used in MOFs . • UNAM-2 can be fully activated and reversibly adsorbs CO 2 and SO 2 without collapsing. • This underscores the potential of MBBs in the development of stable and porous HBFs . Metal-organic framework ; Porosity ; Materials science ; Inorganic chemistry ; Metal ; Chemical engineering ; Ion ; Hydrogen ; Metal ions in aqueous solution ; Chemistry ; Composite material ; Metallurgy ; Organic chemistry ; Adsorption ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Crystallography and molecular interactions
Authors: Adrià Roig | Hao Wang | Filip Du Prez
Source: Polymer Chemistry (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Turning down the heat: catalyst-free, low-temperature chemical degradation of thermoplastic polyurethanes Thermoplastic polyurethanes (TPUs) constitute one of the most industrially relevant polymers because of their versatile and tunable properties, which makes them very interesting for a wide range of applications. However, their chemical degradability and recyclability is only achievable through hydrolysis or glycolysis of the urethane moieties, which typically occurs when using catalysts and elevated temperatures, thus resulting in a poorly cost- and energy-efficient process. Herein, we report a novel strategy where variable amounts of chemically degradable β-amino ester (BAE) moieties are incorporated into the main backbone of the thermoplastic urethanes. The amino group in the β-position of the ester was thought to act as an internal, covalently bonded catalyst that not only enables the preparation of materials without the use of external and potentially leachable toxic catalysts, but also the chemical degradation of the resulting TPUs under relatively mild conditions and shorter times <i>via</i> a straightforward transesterification process. The addition of different amounts of BAE groups has been investigated for both aliphatic and aromatic polyurethane thermoplastic backbones. Their chemical, structural and thermal properties have been investigated in-depth, and kinetic studies have been additionally performed with low molar mass model compounds to find the optimal conditions for their chemical degradation. The final aim of this bottom-up molecular design was not only to enable a catalyst-free polyurethane synthesis but also to open new avenues for developing TPUs with an enhanced, cost-effective and energy-efficient degradation process. Thermoplastic ; Degradation (telecommunications) ; Hydrolytic degradation ; Thermoplastic polyurethane ; Hydrolysis ; Polymer ; Molar mass ; Catalysis ; Polyester Polymer composites and self-healing
Authors: Anton Vidal‐Ferran
Source: Angewandte Chemie (article, 2025-09-13)
Field: Chemistry — Inorganic Chemistry

Catalytic Stereoselective Silyl‐ and Boraformylations: Charting a Challenging Road Ahead Abstract This minireview highlights key milestone discoveries in (stereoselective) silylformylation and boraformylation reactions—formal additions of a formyl group (CHO) and a silyl or boryl group across unsaturated C─C bonds, such as those in alkenes, dienes, alkynes, or allene derivatives. Although these transformations have not yet reached the level of maturity of the parent hydroformylation reaction (the addition of CHO and H across an unsaturated C─C bond), significant progress has nonetheless been achieved. This minireview presents the current state of the art in silylformylation catalysis, emphasizing the chemo‐ and diastereoselectivities achieved by leading catalytic systems. In contrast, boraformylation remains in its infancy, with only a handful of examples reported in the literature to date. Notably, catalytic enantioselective variants of both silyl‐ and boraformylation reactions have yet to be realized. This limited progress is primarily attributed to the scarcity of catalysts that effectively combine a metal center with a suitable ligand framework. This minireview article underscores the significant opportunities for advancing catalytic enantioselective methodologies in these areas and the potential for accessing structurally diverse, stereochemically complex molecules through these underdeveloped yet promising transformations. Enantioselective synthesis ; Allene ; Hydroformylation ; Catalysis ; Milestone ; Ligand (biochemistry) ; Stereoselectivity Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis ; Organoboron and organosilicon chemistry
Authors: Mingli Liu | Ziqi Meng | Xinfang Wang | Yanan Cui
Source: Crystals (article, 2025-06-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Coordination Polymer of Dy(III) with Polycarboxylic Acid Ligand: Synthesis, Characterization and Magnetic Properties A dysprosium-based metal–organic framework (MOF), namely [DyLH2O]n (1) (H3L = 4-((bis(carboxymethyl) amino)methyl)benzoic acid), was successfully synthesized via the hydrothermal method. According to the structural characterization, metal centers in this complex are linked by four bridges (two oxygens and two carboxylic groups), leading to Dy2 units. On further connection by single carboxylic groups, the dimeric units extend to form a two-dimensional layer with a 44 topological structure. Finally, the 2D layers were assembled into a 3D framework by the L−3 anions. A thermogravimetric test shows that [DyLH2O]n can maintain high thermal stability after losing water, until the temperature reaches 426 °C. Magnetic studies on 1 reveal antiferromagnetic exchange interactions of Dy3+…Dy3+ at low temperatures. Additionally, frequency-dependent out-of-phase signals were observed in alternating current (ac) magnetic susceptibility measurements for 1, indicating that it has slow magnetic relaxation features. Characterization (materials science) ; Ligand (biochemistry) ; Coordination polymer ; Polymer ; Chemistry ; Polymer chemistry ; Coordination complex ; Materials science ; Crystallography ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Metal ; Biochemistry ; Engineering Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yingrui Zhang | Chunchun Li | R. M. Carland | Ziwei Ye | Steven E. J. Bell | Yikai Xu
Source: Advanced Science (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

Untying Surface Chemistry and Emulsion Stability to Construct Multifunctional Pickering Emulsion SERS Sensors for Pretreatment‐Free Quantitative Analysis in Bio‐Media Plasmonic Pickering emulsions have immense potential as enhancing substrates in surface-enhanced Raman spectroscopy (SERS). Traditionally, the functional nanoparticles also act as the emulsion stabilizer, so that their surface chemistry is tied directly to emulsion stability. However, this has meant that adsorption of molecules to the plasmonic nanoparticles destabilizes the emulsion system, which severely limits the use of Pickering emulsions in SERS. Here, we used a dual-particle approach to create plasmonic Pickering emulsions, in which emulsion stability is maintained solely by one type of nanoparticle so that the other could be used to provide functionality without constraints to its surface properties. This allowed us to construct multiwalled carbon nanotubes-Au@Prussian blue Pickering emulsion SERS sensors with integrated internal standards and filtration functionalities, which enabled quantitative, biphasic and multiplex analysis of discrete molecules in serum. The synthetic approach used in this work can be readily extended to form Pickering emulsions carrying functional components with arbitrary surface functionalities, which paves the way for advanced applications in sustainability and healthcare. Pickering emulsion ; Emulsion ; Chemical engineering ; Construct (python library) ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Computer science ; Engineering Pickering emulsions and particle stabilization ; Gold and Silver Nanoparticles Synthesis and Applications ; Polymer Surface Interaction Studies
Authors: Jianchao Lin | Wang Xu-dong | Yu‐Fei Ao | Qi‐Qiang Wang | De‐Xian Wang
Source: Chemistry - A European Journal (article, 2025-12-03)
Field: Chemistry — Organic Chemistry

Multiple Conductance States in Artificial Unimolecular Channels Since the 1980s, the patch-clamp technique has revealed subconductance states (substates) in natural ion channels in addition to the traditional closed and fully open states. While subconductance states offer critical insights into the structure and function of ion channels, the structural basis underlying this behavior remains unclear. Artificial ion channels can serve as simplified molecular models to establish structure-function relationships; however, replicating subconductance behavior is extremely challenging. Here, we present a concept for a conformationally self-tuning macrocyclic skeleton designed to observe and modulate subconductance states in artificial channels. This concept was experimentally validated using oxacalix[2]arene[2]triazine-based molecular funnels. Conductance ; Ion ; Basis (linear algebra) ; Function (biology) ; Ion channel Supramolecular Chemistry and Complexes ; Synthesis and Properties of Aromatic Compounds ; Molecular Sensors and Ion Detection
Authors: Pooja Kumari | Sumit Kumar
Source: Chemical Biology Letters (article, 2025-07-09)
Field: Materials Science — Polymers and Plastics

Design and physicochemical characterization of Glycerol-based dendritic nanocarriers for micellar delivery of hydrophobic drugs In this study, we report the design, synthesis, and physicochemical evaluation of four new non-ionic dendritic amphiphiles derived from glycerol-based dendrons incorporating biodegradable amide linkers as pH-sensitive moieties. These amphiphiles were synthesized through a modular approach, employing a polyglycerol core and hydrophobic alkyl chains of varying lengths introduced via amide bond formation. Structures were confirmed by using FTIR, ¹HNMR, and ¹³C NMR spectroscopy data. Owing to their amphiphilic nature, the molecules spontaneously assemble in aqueous media to form well-defined, stable micellar structures, as confirmed by surface tension analysis and dynamic light scattering (DLS). To evaluate their drug delivery potential, pyrene was used as a model hydrophobic guest molecule. Among the synthesised amphiphiles, the C12-G1 dendron demonstrated optimal encapsulation efficiency and was used for a release profile study. Drug release studies conducted under neutral (pH 7.0) and acidic (pH 5.3) conditions revealed a sustained release behaviour over 24 hours, with a significantly enhanced release under acidic conditions. Comparative analysis with previously developed ester-linked analogs revealed that amide-linked systems exhibit lower critical micelle concentrations (CMC), enhanced stability, and pH responsiveness. This work highlights the potential of amide linkers as a promising carrier for next-generation nanocarriers for hydrophobic drug delivery in biomedical applications. Nanocarriers ; Characterization (materials science) ; Glycerol ; Chemistry ; Chemical engineering ; Drug delivery ; Materials science ; Nanotechnology ; Organic chemistry ; Engineering Dendrimers and Hyperbranched Polymers ; Surfactants and Colloidal Systems ; RNA Interference and Gene Delivery
Authors: Xavier Krull | Christopher W. Tyler | Matthew Neurock | Joseph T. Hupp
Source: ChemRxiv (preprint, 2025-04-16)
Field: Chemistry — Inorganic Chemistry

Extension of Solvent-Assisted Linker Exchange to Supported Metal–Organic Framework Thin Films Solvent-assisted linker exchange (SALE) is a common post-synthetic approach to accommodate metal–organic frameworks (MOFs) for targeted applications. This technique is relatively untested in immobilized MOF structures. We adapted SALE techniques with ZIF-8 deposited directly onto solid substrates and assessed the results with a variety of techniques, including time-of-flight secondary-ion mass spectrometry (ToF-SIMS). Alongside experiments, we used computational modeling to quantify the relative energetics of SALE reactions with a variety of linkers. These techniques together reveal that SALE is translatable to immobilized MOFs when key emergent factors related to synthetic parameters are appropriately considered. The results uncovered can inform future efforts to engender MOF films with functional properties. Extension (predicate logic) ; Linker ; Metal-organic framework ; Solvent ; Materials science ; Chemical engineering ; Chemistry ; Computer science ; Organic chemistry ; Engineering ; Programming language Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Machine Learning in Materials Science