jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Laura L. Duncan | Christopher Hogg | J. A. Gareth Williams
Source: Chemistry - A European Journal (article, 2026-01-07)
Field: Materials Science — Materials Chemistry

Fluorescence Properties and Mg <sup>2+</sup> Selectivity of Aryl‐Alkynyl Derivatives of the <i>o</i> ‐Aminophenoltriacetate (APTRA) Ligand Ortho-aminophenol-N,N,O-triacetate (APTRA) has been widely adopted for binding and sensing Mg<sup>2+</sup>, although it binds Ca<sup>2+</sup> more strongly. This contribution investigates APTRA derivatives that incorporate an aryl-alkynyl fluorophore, addressing how the binding affinities for Mg<sup>2+</sup> and Ca<sup>2+</sup> are modulated by a substituent R in the aryl ring of the fluorophore. Six such derivatives have been synthesized via their tris-ethyl esters. They feature X ═ CN, CF<sub>3</sub>, or OMe, as a mesomerically electron-withdrawing, inductively electron-withdrawing, or electron-donating substituent, respectively, with the alkyne either para or meta to the APTRA nitrogen. Study of the absorption and fluorescence properties of the esters reveals the importance of intramolecular charge transfer (ICT) states for X ═ CN and CF<sub>3</sub>, but not OMe. The corresponding carboxylate ligands are less emissive in water, and the fluorescence is not strongly modulated by metal ions. However, the absorption spectra change markedly, allowing dissociation constants K<sub>d</sub> to be evaluated. The key conclusions are that (i) electron-withdrawing substituents attenuate the affinity for Ca<sup>2+</sup> more than Mg<sup>2+</sup>, leading to a net improvement in selectivity for Mg<sup>2+</sup>, and (ii) the effect is larger when the APTRA nitrogen (as opposed to phenolic oxygen) is para to-and hence directly conjugated with-the alkyne. Substituent ; Selectivity ; Fluorescence ; Intramolecular force ; Ligand (biochemistry) ; Conjugated system ; Dissociation constant ; Aryl Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Photochemistry and Electron Transfer Studies
Authors: Mizuho Kondo | Tsuyoshi Iida | Sho Iida | Nobuhiro Kawatsuki
Source: Crystals (article, 2026-03-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Preparation of Polymerizable Mechanochromic Gelator Mechanochromism is a phenomenon in which mechanical stimuli change the optical properties of a material, such as its color and emission properties. Various materials exhibiting this behavior have been intensively studied. Mechanochromic materials that exploit liquid crystals have been previously reported. Using liquid crystals, properties different from those of conventional materials, such as anisotropic response and multicolored luminescence due to intermediate aggregation phase stabilization, can be expected. Recently, we reported the preparation and evaluation of the optical properties of liquid-crystalline mechanochromic dyes with cholesterol terminals. The dyes formed gels in some solvents, changed their emission color, and exhibited a friable response without reaching a crystalline state. In addition, film-forming properties, processability, and responsiveness were improved in thin films mixed with polymers. However, the mechanical and thermal stabilities of the gels were low. In this study, a compound similar to the polymerizable unit was synthesized to produce tougher gels. In addition, triblock polymers with a mechanoresponsive dye in the hard segment were synthesized. The xerogel film prepared from the monomer showed an irreversible blue shift in photoluminescent color by mechanical grinding and also exhibited linearly polarized photoluminescence by uniaxial grinding due to force-induced alignment. On the other hand, the xerogel film prepared from the triblock copolymer showed a blue shift in photoluminescent color that can approximately revert to the initial state by thermal annealing, though it showed no anisotropy by uniaxial grinding, indicating that polymerization partially preserves mechanical responsiveness. Photoluminescence ; Monomer ; Copolymer ; Polymer ; Luminescence ; Polymerization ; Grinding Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Luminescence and Fluorescent Materials
Authors: Leif Kelling | Mike Jörges | Viktoria H. Gessner
Source: ChemRxiv (article, 2026-03-09)
Field: Chemistry — Inorganic Chemistry

Isolation of Base-Stabilized 1,4-Disilaquinones Despite the importance of quinones in organic synthesis and materials chemistry, their silicon analogues remain largely unexplored until to date. Herein, we report the synthesis of two base-stabilized 1,4-disilaquinones through dimerization of ketenyl-substituted silylenes. These silylenes were obtained in high yields by reaction of two differently substituted metalated ketenes with the amidinato-stabilized chloro silylene (PhC(NtBu)2SiCl). X-ray crystallography combined with density functional theory (DFT) calculations revealed a planar, but unsymmetrical structure of the disilaquinone core, arising from its unusual bonding situation. The central heterocyclic motif is best described as a resonance hybrid of three principal forms: a silaquinone-type structure, or as a dimer of two enolates and carbanionic ketones, respectively. Despite its non-aromatic character, the disilaquinone core exhibits remarkable thermal and chemical stability, showing no tendency toward ring opening. Although unreactive toward nucleophiles, treatment with Lewis or Brønsted acids perturbs the π-electron density but preserves the integrity of the six-membered ring framework. Dimer ; Silylene ; Density functional theory ; Ring (chemistry) ; Silicon ; Resonance (particle physics) ; Lewis acids and bases Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis ; Coordination Chemistry and Organometallics
Authors: Roberto Baretta | Marco Frasconi
Source: Advanced Functional Materials (article, 2026-01-06)
Field: Materials Science — Biomaterials

Electrochemically Driven Dissipative Growth of Affinity Hydrogels for Bioresponsive Interfaces ABSTRACT Nature provides an extraordinary blueprint for materials that are dynamic, self‐regulating, and adaptive. In living systems, these capabilities arise from continuous energy consumption, structural reorganization, and feedback‐driven molecular recognition, enabling biological matter to evolve, respond to stimuli, and sustain functions over time. In contrast, synthetic materials, despite their precision‐engineered properties, remain largely static, lacking the ability to sense, adapt, or remodel themselves in changing environments. Bridging this gap by imparting life‐like adaptability to synthetic systems would mark a transformative advance for bioelectronics and biomedical engineering. Here, we introduce a biocompatible strategy for the dissipative growth and reinforcement of hydrogel films, powered by electrochemical energy. Coupling redox‐controlled disulfide chemistry with programmable voltage pulses enables temporally regulated hydrogel fabrication with enhanced mechanical properties and efficient integration of affinity ligands, such as aptamers. The resulting affinity hydrogels achieve dynamic capture and release of growth factors via hybridization‐driven binding and electrochemical modulation of the hydrogel stiffness. These findings pave the way for dynamic biointerfaces and adaptive bioelectronic devices capable of sensing and responding to complex biological environments. Bioelectronics ; Self-healing hydrogels ; Biocompatible material ; Dissipative system ; Electrochemistry ; Biosensor ; Soft matter ; Biointerface ; Fabrication ; Self-assembly Supramolecular Self-Assembly in Materials ; Advanced Materials and Mechanics ; Hydrogels: synthesis, properties, applications
Authors: Bi‐Cheng Wang | Yu Yao | Wenting Hong | Xu He | Chuanyong Jian | Zhaoan Hong | Qian Cai | Wei Liu
Source: Small (article, 2026-02-10)
Field: Materials Science — Materials Chemistry

Self‐Intercalated CrxSy: 2D Ferrimagnetic Materials From Low‐Temperature to Room‐Temperature The advancement of spintronics relies on the development of 2D magnetic materials with robust room-temperature properties. However, challenges such as low Curie temperatures (T<sub>C</sub>) and ambient instability have hindered their practical applications. In this study, we employ chemical vapor deposition (CVD) combined with salt-assisted methods and optimize growth parameters to synthesize phase-tunable Cr<sub>x</sub>S<sub>y</sub> compounds, including rhombohedral Cr<sub>2</sub>S<sub>3</sub> (ferrimagnetic below 120 K), trigonal Cr<sub>5</sub>S<sub>6</sub> (room-temperature ferrimagnetic), and hexagonal CrS (antiferromagnetic). Our findings reveal that self-intercalation of Cr atoms significantly modifies the lattice structure, electronic states, and magnetic properties of these materials. Cr<sub>5</sub>S<sub>6</sub> exhibits half-metallic characteristics with room-temperature ferrimagnetism, representing a significant advancement for practical 2D magnetic materials. The charge transfer from self-intercalated Cr atoms and superexchange interactions mediated by sulfur p-orbitals are identified as key mechanisms driving these tunable properties. This work highlights self-intercalation as a transformative strategy for engineering high-performance 2D magnetic materials, providing insights for advancing next-generation spintronic devices. Spintronics ; Superexchange ; Ferrimagnetism ; Curie temperature ; Trigonal crystal system ; Ferromagnetism ; Lattice (music) ; Magnetic semiconductor 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials
Authors: Riccardo Marin | Lucas V. Besteiro | Patrizia Canton
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Copper-based semiconductor nanocrystals for optical applications Copper-based semiconductor nanocrystals (SNCs) are a broad class of nanomaterials that include pnictogenides, chalcogenides, and halides. The breadth of compositions, crystal structures, and electronic properties displayed by these SNCs is reflected in their rich photophysics, which can underpin strong photon absorption capabilities, efficient (photo)luminescence, and plasmonic behavior. Because of this optical versatility, copper-based SNCs have been proposed for applications in fields such as photovoltaics, sensing, bioimaging, and photocatalysis, in some cases reaching the level of commercialization. In this review, we provide an up-to-date overview of the research on these nanomaterials with optical properties of outmost technological relevance. After a brief introduction on light-(nano)matter interaction, we individually discuss pnictogenides, chalcogenides, and halides, pinpointing structure-property relationships, identifying the most common synthesis approaches, and highlighting cases of application we consider particularly relevant or novel. Lastly, we outline outstanding challenges, with the hope of spurring the ingenuity and curiosity of researchers towards the next discoveries in this multicoloured and multifaceted field. Nanomaterials ; Nanocrystal ; Semiconductor ; Semiconductor materials ; Quantum dot ; Semiconductor nanostructures Quantum Dots Synthesis And Properties ; Copper-based nanomaterials and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Elena Pinilla‐Cienfuegos | Lucas Mascaró-Burguera | Ramón Torres‐Cavanillas | J. Ignacio Echavarría | Alejandro Regueiro | Eugenio Coronado | Javier Hernandez‐Rueda
Source: ACS Nano (article, 2026-02-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unveiling Spin Transition at Single-Particle Level in Levitating Spin Crossover Nanoparticles The ability to control and understand phase transitions of individual nanoscale building blocks is key to advancing the next generation of low-power reconfigurable nanophotonic devices. To address this critical challenge, molecular nanoparticles (NPs) exhibiting spin crossover (SCO) phenomenon are trapped by coupling a quadrupole Paul trap to a multispectral polarization-resolved scattering microscope. This contact-free platform simultaneously confines, optically excites, and monitors the spin transition in Fe(II)-triazole NPs in a pressure-tunable environment, eliminating substrate artifacts. Thus, we demonstrate light-driven manipulation of the spin transition in levitating NPs, enabled by laser heating and free of substrate-induced effects. Using the robust spin bistability near room temperature of our SCO system, we quantify reversible optovolumetric changes of up to 10%, revealing precise switching thresholds at the single-particle level. Independent pressure modulation produces a comparable volume increase, confirming mechanical control over the same bistable transition. These results constitute full real-time control and readout of spin states in levitating SCO NPs, with operating conditions compatible with ultralow-power optical switching, data storage, and nanoscale sensing. Spin crossover ; Bistability ; Nanophotonics ; Spin transition ; Optical bistability ; Phase transition ; Spin (aerodynamics) ; Nanodot ; Nanoparticle ; Nanostructure Magnetism in coordination complexes ; Organic Light-Emitting Diodes Research ; Magnetic properties of thin films
Authors: Tebyan O. Mirgany | Asiri HH | Saad Alobaid | Wahid U. Ahmed | A. F. M. Motiur Rahman | Mohammed M. Alanazi
Source: Chemistry & Biodiversity (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Synthesis, Biological Evaluation, and Molecular Docking of Benzimidazole‐hydrazone Derivatives as Potential Anticancer Agents Targeting Tyrosine Kinases: Induces G <sub>0</sub> –G <sub>1</sub> Phase Arrest in HepG2 Cells Cancer continues to be a leading cause of morbidity and mortality worldwide, with significant variability in incidence and treatment outcomes. This study investigates novel benzimidazole-hydrazone derivatives aimed at inhibiting receptor tyrosine kinases essential for cancer progression. We synthesized a series of compounds, verifying their structures using IR, NMR, and mass spectral analyses. Biological evaluations assessed cytotoxicity against cancer cell lines (HCT-116, MCF-7, HepG2) alongside a normal cell line (WI-38). Several compounds, particularly 6f and 6h-j, demonstrated potent cytotoxicity, with IC<sub>50</sub> values as low as 4.82-10.23 µM against MCF-7 cells, surpassing reference drugs like sorafenib and doxorubicin. Compound 6i exhibited the highest activity against kinases such as EGFR, Her2, and VEGFR2, while cell cycle analysis showed G<sub>0</sub>-G<sub>1</sub> phase arrest in HepG2 cells. Apoptotic mechanisms were activated, with significant increases in caspase-3 and BAX levels and decrease in Bcl2. In silico studies indicated strong binding interactions of the compounds with kinases, and pharmacokinetic assessments revealed favorable properties. These findings underscore the potential of benzimidazole-hydrazone derivatives as effective cancer therapeutics, meriting further investigation into their mechanisms and clinical implications. Sorafenib ; In silico ; Cell cycle checkpoint ; Cytotoxicity ; Apoptosis ; Kinase ; Tyrosine kinase ; Cancer cell lines ; Receptor tyrosine kinase ; Cell culture Synthesis and biological activity ; Melanoma and MAPK Pathways ; Cytokine Signaling Pathways and Interactions
Authors: Hugo E. Gonzalez | Silvia M. Soria‐Castro | Adrián A. Heredia | Juan E. Argüello | Colin L. Raston | Gabriela Oksdath‐Mansilla
Source: ChemCatChem (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Vortex‐Driven Photocatalytic Cascade Cyclizations for Se‐ and S‐Containing Heterocycle Synthesis ABSTRACT The regioselective generation of α‐heteroatom‐alkyl radicals has emerged as a powerful strategy for the efficient and selective synthesis of heterocyclic compounds. Herein, we present a visible‐light–driven strategy that enables the regioselective formation of α‐thio alkyl, α‐seleno alkyl, and α‐vinyl thio alkyl radicals. Through a cascade radical cyclization, we achieved efficient and selective synthesis of Se‐ and S‐containing heterocycles, including benzothiochromane, benzoselenochromane, and tetrahydrothiophene derivatives. Particularly, the mechanism study reveals new reactivity patterns for α‐seleno alkyl and α‐vinyl thioether radicals, expanding the frontiers of S/Se‐heterocycles synthesis. We also explored the thin‐film effect using vortex fluidic device (VFD) technology and calculated green metrics for both conventional and VFD driven cascades. The VFD technology facilitates enhanced mass transfer and irradiation efficiency, improving reaction kinetics and enabling high‐yielding selective transformations. This metal‐free platform provides significant advantages over traditional batch setups, including faster reactions, increased productivity, and better reaction conditions control. Regioselectivity ; Cascade ; Alkyl ; Tetrahydrothiophene ; Cascade reaction ; Thioether ; Reactivity (psychology) ; Radical Radical Photochemical Reactions ; Innovative Microfluidic and Catalytic Techniques Innovation ; Organoselenium and organotellurium chemistry
Authors: Roman Svoboda
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Validity of kinetic predictions for polymer crystallization from molten and glassy states: the case of poly( <i>p</i> -dioxanone) The crystallization of poly(<i>p</i>-dioxanone) (PDX) was examined under different regimes - cooling of a melt, heating from the glassy state, and isothermal annealing reached either from the melt or from the glass. In addition to differential scanning calorimetry (DSC) measurements, supplemental characterization was performed using Raman spectroscopy, thermogravimetry, and optical microscopy. The comparison of the hot and cold crystallization data revealed distinct differences in the PDX crystallization behavior, governed by the presence/amount of nuclei generated on the applied thermal path. The kinetic analysis of the crystallization data employed the extended autocatalytic model combined with Hoffman-Lauritzen or Arrhenius rate expressions. Both frameworks fitted the data well, but their predictive accuracy depended strongly on how the temperature-dependent nucleation <i>K</i><sub>g</sub>(<i>T</i>) and growth <i>E</i>(<i>T</i>) activation energies were implemented (an improvement of the existing models was suggested, based on compensation <i>via</i> the addition of a continuous temperature dependence of the pre-exponential factor <i>A</i>(<i>T</i>)). Predictions of isothermal crystallization from non-isothermal kinetics were only reliable when the nucleation state of the system was appropriately reproduced, underscoring the limitations of using thermal proximity alone as a predictor. Crystallization ; Nucleation ; Differential scanning calorimetry ; Isothermal process ; Autocatalysis ; Kinetic energy ; Arrhenius equation ; Kinetics Polymer crystallization and properties ; Injection Molding Process and Properties ; Thermal and Kinetic Analysis
Authors: Joshua Parche | Robin Sievers | Tim‐Niclas Streit | Moritz Malischewski
Source: Dalton Transactions (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Accessing osmium( <scp>vi</scp> ) nitrido complexes with N-heterocyclic carbene ligands The synthesis of the first osmium(VI) nitrido complexes bearing NHC ligands is described. Herein, [NBu<sub>4</sub>][OsNCl<sub>4</sub>] is reacted with two equivalents of Cl-IMes NHC to afford the neutral complex [OsN(Cl)<sub>3</sub>(Cl-IMes)<sub>2</sub>]. Subsequent ligand substitution reactions selectively replace the chloride ligands while preserving the OsN-NHC core, providing access to a series of stable complexes of the general formula [OsN(X)<sub>3</sub>(Cl-IMes)<sub>2</sub>]. These compounds represent the first examples of osmium-NHC complexes in an oxidation state higher than +IV. The ligand exchange reactions enable systematic tuning of the coordination environment and the associated electronic properties. Carbene ; Bearing (navigation) ; Ligand (biochemistry) ; Catalysis N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis
Authors: Ugbetan Victor Agbogo | Ahmed Abdulazeez | Obiageli Evelyn Okafor | Obed Bognet | Nnanyelugo Martin Ike-Muonso | Matthew Joshua | Akpovofene Roseline Igogo | Abubakar Shehu Kollere | Emmanuel Obioha Imoh | Mahmood Nasira
Source: FUDMA Journal of Sciences (article, 2026-01-16)
Field: Materials Science — Biomaterials

STRUCTURE-PROPERTY ENGINEERING OF LOW-EMISSION STARCH-GELATIN BIO-ADHESIVES VIA POLYLACTIC ACID MODIFICATION The increasing demand for sustainable, low-emission adhesives has heightened interest in bio-derived polymer systems that can replace petroleum-based formulations without losing performance. In this study, the structure–property relationships of starch- and gelatin-based bio-adhesives were systematically engineered through modifications with polylactic acid (PLA) and polyvinyl acetate (PVAc). Adhesives were formulated using starches extracted from Ipomoea batatas, Manihot esculenta, and Eleusine coracana, combined with hide-derived gelatin, with controlled variations in modifier content. Comprehensive physicochemical characterization was performed, including measurements of viscosity, density, pH, isoelectric point, moisture and ash content, total volatile organic compounds (TVOC), and peel strength on leather substrates. The results show that incremental incorporation of PLA/PVAc (PVA) causes significant changes in rheology, molecular packing, and emission behavior, indicating polymer–polymer interactions and network restructuring within the adhesive matrix. Moderate levels of modifiers resulted in optimized viscosity, improved peel strength, and enhanced formulation stability, while excessive loading disrupted biopolymer entanglement and reduced mechanical performance. Importantly, all bio-adhesive formulations had TVOC levels well below international regulatory limits, confirming their low-emission profile. Among the systems examined, Eleusine coracana starch modified with 20% PVAc achieved peel strength comparable to a commercial adhesive standard. Overall, this work provides a mechanistic framework for designing high-performance, environmentally friendly starch–gelatin bio-adhesives and supports their potential for industrial use as sustainable alternatives to conventional synthetic adhesives. Polylactic acid ; Adhesive ; Polyvinyl acetate ; Biopolymer ; Eleusine ; Polymer ; Environmentally friendly ; Starch Nanocomposite Films for Food Packaging ; Collagen: Extraction and Characterization ; Lignin and Wood Chemistry