jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Věra Varmužová | Ivana Cı́sařová | Petr Štěpnička
Source: Dalton Transactions (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Changing the properties of monodentate and P,C-chelating ferrocenyl-substituted 1,2,3-triazol-5-ylidene ligands through an inserted carbonyl moiety Triazolylidenes derived from readily accessible triazoles are useful ligands for coordination chemistry and catalysis. This work describes the synthesis of Group 11 metal complexes of new ferrocenyl-substituted triazolylidene ligands in which the ferrocene and triazolylidene moieties are separated by a carbonyl linker. In particular, complexes of types [MCl(FcC(O){C<i>C</i>N(Mes)NN(Me)}-κ<i>C</i><sup>5</sup>)] (M = Cu or Au; Fc = ferrocenyl) and [M(FcC(O){C<i>C</i>N(Mes)NN(Me)}-κ<i>C</i><sup>5</sup>)<sub>2</sub>][BF<sub>4</sub>] (M = Cu, Ag, or Au) were prepared from FcC(O)CCH and characterised by spectroscopic methods, X-ray diffraction analysis and cyclic voltammetry. Using a similar strategy, the Pd(II) complex <i>trans</i>-[PdCl<sub>2</sub>(Ph<sub>2</sub>PfcC(O){C<i>C</i>N(Mes)NN(Me)}-κ<sup>2</sup><i>P</i>,<i>C</i><sup>5</sup>)] (fc = ferrocene-1,1'-diyl) was synthesised and analogously characterised. The phosphinocarbene ligand in this compound coordinates as a <i>trans</i> P,C-chelating ligand, unlike its analogues that lack the CO spacer and similar compounds that combine the phosphine and carbene donor groups on the ferrocene scaffold. The influence of the carbonyl spacer was evaluated in a pair of Pd(II) bis-carbene complexes, [PdBr<sub>2</sub>({C(Fc)<i>C</i>N(Mes)NN(Me)}-κ<i>C</i><sup>5</sup>)(iPr<sub>2</sub>-bimy)] and [PdBr<sub>2</sub>(FcC(O){C<i>C</i>N(Mes)NN(Me)}-κ<i>C</i><sup>5</sup>)(iPr<sub>2</sub>-bimy)] (iPr<sub>2</sub>-bimy = 1,3-diisopropyl-1,3-dihydro-2<i>H</i>-benzimidazol-2-ylidene), by Huynh's electronic parameters and the Fe<sup>II</sup>/Fe<sup>III</sup> redox potential from cyclic voltammetry, which suggested an electron density decrease at the ferrocenyl group and decreased σ donor ability of the triazolylidene moiety upon introduction of the CO linker. The Group 11 metal complexes were tested as catalysts for the metal-catalysed cyclisation of <i>N</i>-propargylbenzamide into 2-phenyl-5-methylene-4,5-dihydrooxazole. Among them, the chlorogold complex activated with a silver salt achieved the best results. Moiety ; Denticity ; Chemistry ; Chelation ; Stereochemistry ; Medicinal chemistry ; Ferrocene ; Combinatorial chemistry ; Organic chemistry ; Crystal structure ; Electrochemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Click Chemistry and Applications
Authors: Changlong Du | Lei Yu | Jieping Wang | Sichun Xiong | Pengpeng Mou | Lianrui Li | Zhi Nie | Gengping Wan | Jianguo Wen | Guizhen Wang
Source: Rare Metals (article, 2025-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In Situ MOF Pyrolysis Construction of Hierarchical Porous Co‐Nanoparticles/Carbon Cloth Composites for Enhanced Electromagnetic Wave Shielding and Absorption ABSTRACT The development of high‐performance electromagnetic protection materials integrating broadband absorption and effective shielding capabilities is hindered by challenges in simultaneously optimizing multiple electromagnetic properties through conventional material designs. This study pioneers a hierarchical porous Co nanoparticle/carbon cloth (Co/CC) composite via controlled annealing of a Co‐MOF precursor on carbon cloth. The Co‐MOF served a dual role as both magnetic source and pore‐forming agent, enabling in situ generation of uniformly dispersed Co nanoparticles and creation of abundant pores/interfaces on the CC fibers during pyrolysis. This unique architecture synergistically enhanced dielectric loss (via interfacial/dipolar polarization) and magnetic loss (via natural resonance, exchange interactions, and eddy currents), significantly improving impedance matching. The hierarchical pores further functioned as integrated “absorption–reflection” units for efficient electromagnetic energy attenuation. Consequently, the Co/CC composite annealed at 800°C (Co/CC‐800) achieves minimum reflection loss (−40.69 dB) and 120% effective absorption bandwidth extension (6.16 GHz) as a filler, and exhibits superior electromagnetic interference shielding effectiveness (46.66 dB) as an integrated component. Significantly, Co/CC‐800 demonstrated robust photothermal and electrothermal conversion capabilities, ensuring operational stability in ice‐covered and humid harsh environments. This work pioneers a pore‐structure‐mediated strategy to harmonize dielectric–magnetic synergy, providing a new paradigm for designing advanced multifunctional electromagnetic protection materials. Reflection loss ; Electromagnetic shielding ; Composite number ; Electromagnetic radiation ; Dielectric loss ; Porosity ; Absorption (acoustics) ; Microwave ; Annealing (glass) Electromagnetic wave absorption materials ; Aluminum Alloys Composites Properties ; Magnetic Properties and Synthesis of Ferrites
Authors: Shangyu Li | Polpum Onnuch | Richard Y. Liu
Source: ChemRxiv (preprint, 2025-08-07)
Field: Chemistry — Organic Chemistry

Pd-Catalyzed Azidation of Aryl (Pseudo)Halides Organic azides are powerful tools in organic synthesis, chemical biology, and drug discovery. Pd catalysts have become general tools for C–N bond formation from aryl electrophiles, but azide stands out as a rare example of a nitrogen-centered nucleophile for which suitable catalysts have not been identified. Herein, we report the development of an effective Pd-catalyzed method for synthesis of aryl azides from aryl bromides and aryl triflates using sodium azide as a convenient reagent. A variety of heterocycles, along with a numerous aryl electrophiles incompatible with existing approaches, undergo efficient azidation. Experimental and computational mechanistic studies point to three distinct roles of the bulky ancillary phosphine ligands critical to facilitating this reaction. First, the structure of the phosphine lowers the barrier to reductive elimination from LPd(Ar)N3; second, it minimizes the formation of off-cycle Pd2(μ-N3)2 dimer; finally, it affords resistance of the LPd(0) towards inactivation by the aryl azide product. Aryl ; Electrophile ; Chemistry ; Azide ; Sodium azide ; Phosphine ; Combinatorial chemistry ; Organic synthesis ; Reagent ; Catalysis ; Nucleophile ; Reductive elimination ; Aryl halide ; Organic chemistry ; Alkyl Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Nanocluster Synthesis and Applications
Authors: Chandrashekhar Ramesh Ramtirthkar | Lokesh Ravilla | Paul Praveen Albert Selvakumar | Binggui Lu | Anisha Chaudhary | R. Mohana Priya
Source: International Academic Journal of Innovative Research (article, 2025-09-30)
Field: Materials Science — Biomaterials

Advancing Tumor-Targeted Immunotherapy Through Stimuli-Responsive Nanoparticles Immunotherapy of cancer has transformed the current face of oncology because it stimulates the body to recognize abnormal cells and eliminate them. Nonetheless, these clinical outcomes are usually limited because of insufficient concentration of the drug at the tumour site, non-specific biodistribution, immune adverse events, and precipitous clearance. Localisation of immunomodulatory agents in the tumour microenvironment, therapeutic index enhancement, and off-target toxicity reduction are therefore necessary due to targeted drug delivery. In this paper, a systematic review of nanoparticle-based drug delivery systems (NDDS) in the specific case of targeted cancer immunotherapy is provided, with regard to the design rationale, targeting processes, and evaluation plan. The study aims are three-fold: (i) to conduct a literature review of the key NDDS platforms applicable to immunotherapy delivery, i.e., liposomes, dendrimers, polymeric micelles, and chitosan/polymeric nanoparticles; (ii) to describe the key stages of formulation, i.e., the choice of the material, synthesis pathways (solvent evaporation, nanoprecipitation, and emulsion-based techniques), and surface functionalization to target the tumour; and (iii) to summarize an experiment- The results that were summarized show that nanoparticle delivery has a better performance compared to drug delivery in major endpoints. NDDS was more efficient in targeting (15.231 versus 8.431 5g drug/g tumour), reducing tumour size (65.412.4 vs 40.110.3%), and reducing residual cell viability in the cancer (34.552 vs 58.278). There were also higher levels of markers of immune response (120.3±15.4 vs 70.2±10.9 pg/mL), which indicate a more potent immunostimulant on the local level. An acid-response release pattern also facilitates the tumour-specific drug liberation at acidic pH. Nano-dispersible delivery systems provide an effective path to control and markedly improve the accuracy of immunotherapy by accumulating and releasing therapeutics specifically to target the therapy, whereas the main obstacles to translation include stability, prolonged biocompatibility, and scalable production. Immunotherapy ; Drug delivery ; Cancer immunotherapy ; Drug ; Targeted drug delivery ; Immune system ; Cancer ; Immunostimulant Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cancer Research and Treatment
Authors: Stanislav Valtera | Mykhailo Vaidulych | Federico Loi | Kevin Oldenburg | Ingo Barke | Magda Zlámalová | Hana Tarábková | L. Kavan | Paulo Perez | Scott L. Anderson | Stephan Bartling | Štefan Vajda
Source: Small Structures (article, 2025-12-28)
Field: Materials Science — Materials Chemistry

Unraveling Nanoarchitectonics‐Driven Metal–Support Interactions and Size Effects Governing CO Oxidation Activity of Size‐Selected Pt Clusters on TiO <sub>2</sub> and SnO <sub>2</sub> Supports Supported size‐selected clusters represent a unique class of materials offering high tunability of the chemical properties with high efficiency of material utilization. Herein, Pt n ( n = 13, 40) clusters supported on two technologically relevant supports, TiO 2 and SnO 2 , were studied for CO oxidation under atmospheric pressure conditions. The catalytic activity was found to be directly influenced by both cluster size and support material, with Pt 40 /TiO 2 showing the highest activity. In situ near‐ambient‐pressure X‐ray photoelectron spectroscopy (NAP‐XPS) revealed that, in general, a higher metallicity of the clusters promotes catalytic activity. However, the final oxidation state of Pt does not solely determine the activity, which rather evolves from a combination of factors, including strong metal–support interactions (SMSI) and size‐dependent effects. Ex situ XPS and ion scattering spectroscopy (ISS) measurements on used catalysts highlighted the role of SMSI, particularly in the case of SnO 2 , where SnO 2 overgrowth was suggested to enhance chemical stability and sintering resistance, as witnessed by stability tests conducted using NAP‐XPS. However, this overgrowth also limited access to active Pt sites, reducing CO adsorption and O 2 activation, ultimately leading to lower catalytic activity of Pt n /SnO 2 compared to TiO 2 ‐supported catalysts. X-ray photoelectron spectroscopy ; Catalysis ; Chemical state ; Cluster (spacecraft) ; Chemical stability ; Sintering ; Adsorption ; Oxidation state Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Hongkun Zeng | Shiyang Li | Lichao Ning | Tao Huang | Xiaoming Feng | Lili Lin
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Sequential oxidative dearomatization/asymmetric homologation: from simple naphthols to chiral benzocycloheptanes An oxidative dearomatization/asymmetric ring-expansion sequential approach is reported to synthesize chiral benzocycloheptanes from unfunctionalized simple β-naphthols under mild reaction conditions. This protocol integrates a copper-catalyzed oxidative dearomatization of β-naphthols, following a chiral <i>N</i>,<i>N</i>'-dioxide-Sc(iii) complex-promoted enantioselective homologation with α-diazoesters in one pot, enriching the chemistry of naphthol dearomatization. Computational studies demonstrate the process of Lewis acid-promoted homologation, as well as the origin of stereoselectivity. Oxidative phosphorylation ; Simple (philosophy) ; Enantioselective synthesis ; Process (computing) ; Lewis acids and bases ; Oxidative damage Axial and Atropisomeric Chirality Synthesis ; Oxidative Organic Chemistry Reactions ; Molecular spectroscopy and chirality
Authors: Sergey M. Aksenov
Source: Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (article, 2025-06-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New insights into structural diversity of open-framework silicates inspired by the exploration of the Cs<sub>2</sub>O–CaO–SiO<sub>2</sub> system The structure of unique compound Cs<sub>4</sub>Ca[Si<sub>8</sub>O<sub>19</sub>] reported recently by Kahlenberg [(2025), Acta Cryst. B81, 325-336] contributes to the broader understanding of structure-property relationships in open-framework silicates (as well as silicates with mixed octahedral-tetrahedral frameworks), with potential implications for ion-exchange, catalysis, and materials with tailored thermal expansion. Diversity (politics) ; Materials science ; Mineralogy ; Geology ; Geochemistry ; Sociology ; Anthropology Crystal Structures and Properties ; Zeolite Catalysis and Synthesis ; Clay minerals and soil interactions
Authors: Peter G. N. Neate | Liangliang Huang | Margaret R. Jones | Ruilian Wu | Nilusha Sudasinghe | Xiaokun Yang
Source: Catalysis Science & Technology (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Aluminosilicate-mediated C(sp<sup>2</sup>)–H alkylation of furans using allylic alcohols Aluminosilicates enable direct C–C bond formation of furans with naturally sourced allylic alcohols at room temperature. C(sp 2 )–H alkylation shows structure-dependent efficiency and selectivity. Aluminosilicate ; Allylic rearrangement ; Catalysis ; Alkylation ; Chemistry ; Medicinal chemistry ; Tsuji–Trost reaction ; Organic chemistry Oxidative Organic Chemistry Reactions ; Asymmetric Synthesis and Catalysis ; Catalytic C–H Functionalization Methods
Authors: M. Li
Source: Applied and Computational Engineering (article, 2025-12-24)
Field: Chemistry — Inorganic Chemistry

Preparation and Characterization of New Metal-organic Frameworks Materials and Its Removal Performance of Sulfonamides in Water In the present study, MIL-101(Fe) and its four derivatives were prepared by solvothermal synthesis. Taking six iron-based Metal-organic Frameworks (MOFs) materials including MIL-101 series derivatives, MIL-102(Fe), and Fe-Hetero as the research objects, their structural characteristics and the removal performance of sulfadioxine in water were systematically explored. The characteristic structure was observed by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The results show that all six materials have certain scavenging capabilities against sulfadioxine, among which MIL-102(Fe) performs the best, providing a new material selection and theoretical basis for the treatment of sulfonamides in water. Characterization (materials science) ; Transmission electron microscopy ; Diffraction ; Scanning electron microscope ; Selection (genetic algorithm) Metal-Organic Frameworks: Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Industrial Gas Emission Control
Authors: Ratish R. Nair | Loise Råberg | Hanna Mårtensson | Jia Fan | Yifan Gu | Hamza Yakubu | Gizem Erensoy | Alexandra Stubelius
Source: Biomaterials Science (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

Advances in phenylboronic acid and phenylboronic ester-based responsive systems for precision medicine Phenylboronic acid (PBA) and its ester derivates (PBE) are considered adaptable building blocks for smart biomaterials, enabling precision in therapeutic and diagnostic applications. Their reversible covalent interactions with <i>cis</i>-diols allow selective recognition of clinically relevant biomarkers including glucose, reactive oxygen species (ROS), and sialic acid (Sia). These properties have been exploited to engineer responsive systems for glucose-triggered insulin and glucagon delivery, ROS-mediated drug release in oxidative microenvironments, and Sia-targeted cancer therapies. Recent advances integrate PBA/PBE chemistries into multi-responsive platforms, closed-loop devices, and biosensors for real-time monitoring, making these materials key enablers of personalized treatment strategies. Here, we review design principles that govern binding specificity, summarize applications across a wide range of therapies, and discuss key challenges such as off-target interactions and physiological stability. Finally, we outline opportunities for clinical translation, positioning PBA/PBE-based materials as promising candidates for next generation precision medicines. Phenylboronic acid ; Precision medicine ; Boronic acid ; Cancer therapy ; Sialic acid ; Key (lock) Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Oviya Sekar | F. Irine Maria Bincy | Ikhyun Kim | S. A. Martin Britto Dhas
Source: ChemistrySelect (article, 2025-10-30)
Field: Materials Science — Materials Chemistry

Acoustic Shock‐Engineered CaO Nanoparticles from Eggshells: Dual Enhancement of Photocatalytic and Antibacterial Properties Abstract This study investigates the structural, optical, photocatalytic, and antibacterial properties of calcium oxide nanoparticles (CaO NPs) synthesized from egg shells and treated with controlled acoustic shock waves using a semi‐automatic Reddy tube. Shock pulses ranging from 0 to 400 were applied to assess changes in crystallite strain, defect formation, and phase stability. X‐ray diffraction and Rietveld refinement confirmed the cubic phase, with pulse‐dependent variations in crystallite size and lattice strain peaking at 300 pulses. Raman spectroscopy revealed increased lattice distortion and defect concentration. UV–vis diffuse reflectance spectroscopy indicated a progressive redshift in absorption, correlating with band gap narrowing. Antibacterial activity against Escherichia coli (E. coli) and Staphylococcus aureus ( S. aureus ) was significantly enhanced, particularly for the 300‐pulse sample, due to improved dispersion, porosity, and hydroxide ion release. Photocatalytic degradation of methylene blue under UV light increased with shock treatment, achieving values of 88%, 91.7%, and 92.1% efficiency at 100, 200, and 400 pulses, respectively, compared to 80.4% for the untreated sample. A slight dip to 87.2% at 300 pulses was attributed to defect recombination or agglomeration. These findings demonstrate the efficacy of shock wave engineering in tuning the multifunctional properties of CaO NPs for potential biomedical and environmental applications. Rietveld refinement ; Crystallite ; Raman spectroscopy ; Photocatalysis ; Diffuse reflectance infrared fourier transform ; Nanoparticle ; Spectroscopy ; Band gap ; Oxide Magnesium Oxide Properties and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Nanoparticles: synthesis and applications
Authors: Adriano H. Braga | Jhonatan Luiz Fiorio | O.-Bong Yang | Karla L. C. Silva | Tiago Almeida Silva | Adam S. Hoffman | Simon R. Bare | Jefferson Bettini | Naga Vishnu V. Mogili | Liane M. Rossi
Source: ChemPhysChem (article, 2025-07-03)
Field: Materials Science — Materials Chemistry

Volcano‐like Activity Trends in Au@Pd Catalysts: The Role of Pd Loading and Nanoparticle Size The addition of palladium (Pd) to preformed gold nanoparticles (Au NPs) enables the formation of core-shell structures with enhanced catalytic performance in oxidation reactions. However, predicting the precise palladium content required to achieve maximum catalytic activity remains difficult based on current understanding. Herein, Pd was systematically introduced onto titania-supported Au NPs (2, 6, and 10 nm) to evaluate their performance in benzyl alcohol oxidation. A volcano-like trend in catalytic activity was observed, where activity increased with Pd addition, peaked, and then declined. The Pd loading required for maximum activity depended on Au NP size: ≈40 at% Pd/Au for 2.6 nm, ≈20 at% Pd/Au for 6.4 nm, and ≈12.5 at% Pd/Au for 10.6 nm. For Au NPs > 6 nm, peak activity aligned with monolayer Pd coverage, while for smaller NPs (2-3 nm), optimal Pd content was below monolayer predictions. X-ray absorption spectroscopy revealed a core-shell structure at low Pd content, but higher Pd loadings led to Pd diffusion into the Au core. This structural transformation likely caused activity decline, indicating that AuPd alloying negatively impacts catalysis. These results highlight that core-shell Au@Pd catalysts outperform AuPd alloys and provide crucial insights for designing highly active bimetallic catalysts. Bimetallic strip ; Catalysis ; Palladium ; Nanoparticle ; Monolayer ; Materials science ; Chemical engineering ; Diffusion ; Chemistry ; Nanotechnology ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: Subhash Khatarkar
Source: Journal for Research in Applied Sciences and Biotechnology (article, 2025-12-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thermal and Magnetic Characterization of Polycrystalline Manganite Samples Polycrystalline manganite samples with perovskite structure were synthesized using the conventional solid-state reaction method and systematically investigated through combined structural, thermal, and magnetic characterization techniques. X-ray diffraction analysis confirmed the formation of a single-phase perovskite structure with good crystallinity and minor lattice distortions associated with Jahn–Teller effects. Scanning electron microscopy revealed well-connected grains with controlled grain growth, indicating favorable microstructural uniformity for magnetic coupling. Thermal characterization using differential scanning calorimetry and specific heat measurements exhibited clear anomalies corresponding to the ferromagnetic–paramagnetic phase transition, demonstrating strong spin–lattice coupling and significant magnetic entropy contribution near the Curie temperature. Magnetic measurements showed pronounced ferromagnetic behavior, with well-defined Curie temperature, saturation magnetization, and moderate coercivity, influenced by grain boundary effects inherent to polycrystalline systems. The magnetic transition temperature closely matched the thermal anomalies, confirming the strong correlation between thermal and magnetic responses. Furthermore, magnetocaloric analysis revealed a substantial magnetic entropy change and appreciable refrigeration capacity near the transition temperature, highlighting the potential of polycrystalline manganites for energy-efficient magnetic refrigeration applications. The results emphasize the critical role of microstructure, lattice distortion, and processing conditions in governing the thermal and magnetic functionality of manganite materials. Magnetic refrigeration ; Curie temperature ; Manganite ; Crystallite ; Acicular ; Ferromagnetism ; Grain size ; Scanning thermal microscopy ; Grain boundary Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advancements in Solid Oxide Fuel Cells