jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Martina Zonzin | Martina Chianese | Andrea Squarcina | Degnet Melese Dereje | Ambra Campofelice | Alessia Da Fermo | Federica Belluti | Nadia Marino | Filip Dębicki | Aleksandra Kotynia | Aleksandra Marciniak | Justyna Brasuń | Mauro Carraro
Source: Molecules (article, 2025-08-19)
Field: Chemistry — Spectroscopy

The Chelating Abilities of Tertiary Amines with N-O-Donors Towards Cu(II) Ions and the Catalytic Properties of the Resulting Complexes Oxidative stress, driven by excess reactive oxygen species (ROS), is a key factor in the progression of neurodegenerative diseases like Alzheimer's disease (AD). In this context, copper dysregulation can also contribute to this imbalance, being responsible for enhanced ROS production, so that copper scavenging has been investigated as a possible therapeutic strategy. This study investigates the behavior of two isostructural ligands, featuring an N<sub>3</sub>O donor set, that effectively chelate Cu(II) in aqueous solution. Interestingly, their resulting mono- or dinuclear copper complexes feature a coordination environment suitable to foster antioxidant activity. By transforming copper's oxidant potential into antioxidant action, these systems may reduce copper-induced oxidative damage. The work examines the pH-dependent metal-binding behavior of the ligands, the catalytic properties of the resulting complexes under physiological conditions, and their ability to inhibit β-amyloid peptide aggregation. Chelation ; Catalysis ; Ion ; Chemistry ; Copper ; Medicinal chemistry ; Inorganic chemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Radioactive element chemistry and processing ; Chemical Reaction Mechanisms
Authors: Srestha Basu | Dominik Just | Adi Hendler-Neumark | Dawid Janas | Gili Bisker
Source: Materials Horizons (article, 2025-12-18)
Field: Chemistry — Organic Chemistry

Post-functionalization modification as a modular strategy for size-selective fluorescence response of single-walled carbon nanotubes to polycyclic aromatic hydrocarbons Single-walled carbon nanotubes (SWCNTs) with tailored functionalization serve as optically responsive nanoparticles, but when encapsulated by chirality-selective polymers, they often remain inert to analytes. To expand their utility, we developed a post-functionalization modification (PFM) strategy introducing oxygen defects into chirality-pure (6,5) and (7,5) SWCNTs suspended by PFO-BPy6,6' and PFO-FH, respectively. UV exposure in the presence of sodium hypochlorite (NaClO) partially displaces the polymer corona, confirmed by low-temperature fluorescence, Raman spectroscopy, dynamic light scattering, and transmission electron microscopy. To probe corona displacement, riboflavin (RB) was employed as a fluorescent reporter for the exposed SWCNT surface. Minimal RB quenching was observed with (6,5) and (7,5) SWCNTs treated with low NaClO concentration (0.01%), indicating high coverage, while dispersions treated with higher NaClO concentration (0.055%) showed strong RB quenching, reflecting reduced coverage. This trend establishes NaClO concentration as a handle to tune corona coverage. We further show that surface coverage modulates size-selective adsorption of polyaromatic hydrocarbons (PAHs). At intermediate NaClO treatment (0.02%), PFM-SWCNTs responded selectively to naphthalene (2-ring PAH), while higher treatment (0.055%) enabled response to naphthalene, fluorene, and pyrene (2, 3, and 4-ring PAH). These findings demonstrate that PFM enables controllable surface coverage and size-selective PAH interactions, broadening SWCNTs utility as optical nanoprobes. Carbon nanotube ; Pyrene ; Naphthalene ; Surface modification ; Fluorescence ; Adsorption ; Inert ; Quenching (fluorescence) ; Raman spectroscopy Synthesis and Properties of Aromatic Compounds ; Carbon Nanotubes in Composites ; Carbon and Quantum Dots Applications
Authors: Selin Cansu Gölboylu | Süleyman Şener Akın | Burcu Akata
Source: Minerals (article, 2025-10-31)
Field: Chemistry — Inorganic Chemistry

Selective Synthesis of FAU- and CHA-Type Zeolites from Fly Ash: Impurity Control, Phase Stability, and Water Sorption Performance Fly ash from coal-fired power plants is a promising precursor for zeolite synthesis due to its aluminosilicate-rich composition. However, its direct utilization is often limited by impurities and a low silicon-to-aluminum ratio (SAR). This study demonstrates the conversion of Class C fly ash from the Soma thermal power plant (Turkey) into FAU- and CHA-type zeolites through optimized acid leaching and hydrothermal synthesis. Acid treatment increased the SAR from 1.33 to 2.85 and effectively reduced calcium-, sulfur-, and iron-bearing impurities. The SAR enhancement by acid leaching was found to be reproducible among Class C fly ashes, whereas Class F materials exhibited a limited response due to their acid-resistant framework. Subsequent optimization of alkaline fusion-assisted synthesis enabled selective crystallization of FAU and CHA, while GIS and MER appeared under prolonged crystallization or higher alkalinity. SEM revealed distinct morphologies, with MER forming rod-shaped clusters, and CHA exhibiting disc-like aggregates. Water sorption analysis showed superior uptake for metastable FAU (~23 wt%) and CHA (~18 wt%) compared to stable GIS and MER (~12–13 wt%). Overall, this study establishes a scalable and sustainable route for producing high-performance zeolites from industrial fly ash waste, offering significant potential for adsorption-based applications in dehumidification, heat pumps, and gas separation. Crystallization ; Fly ash ; Sorption ; Leaching (pedology) ; Hydrothermal circulation ; Zeolite ; Impurity ; Thermal power station Zeolite Catalysis and Synthesis ; Carbon Dioxide Capture Technologies ; Industrial Gas Emission Control
Authors: Abhishek Udnoor | Samikannu Prabu | Madhan Vinu | Matouš Kloda | Andrii Mahun | Libor Kobera | Michael G. S. Londesborough | Kung‐Yuh Chiang | Jan Demel
Source: ChemRxiv (article, 2025-08-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nitrogen-Doped Borane Cluster Network for High-Performance Supercapacitors under Universal pH Conditions Supercapacitors have garnered considerable attention as next-generation energy storage systems due to their high-power density, rapid charge-discharge kinetics, and long operational lifespan. In this study, we report the design and development of a nitrogen-doped activated borane (ActB), a porous borane cluster-based network, synthesized through the controlled co-thermolysis of arachno-B9H13(Net3) and [Et3NH][nido-B11H14] in toluene. The resulting polymeric materials integrate electron-rich nitrogen sites with the unique three-dimensional boron cluster architecture, offering a synergistic platform for enhanced electrochemical performance. Electrochemical evaluation in a three-electrode system revealed a high specific capacitance of 607 F g⁻1 at 0.5 A g⁻1, with remarkable cycling stability, retaining 95% of the initial capacitance after 15,000 charge-discharge cycles. When configured into an asymmetric supercapacitor (ASC) device using activated carbon as the negative electrode, the system achieved a specific capacitance of 354 F g⁻1, along with an energy density of 25.6 Wh kg⁻1 and a power density of 486.2 W kg⁻1 at a current density of 0.5 A g⁻1. The device also demonstrated long-term reliability, retaining 88% of its initial capacitance after 15,000 cycles. The outstanding performance is attributed to the integration of redox-active nitrogen functionalities and the inherent stability and tunability of the borane-based framework. This work establishes nitrogen-doped borane cluster polymers as a promising new class of electrode materials for high-performance supercapacitors and broader electrochemical energy storage applications. Supercapacitor ; Cluster (spacecraft) ; Borane ; Doping ; Nitrogen ; Chemistry ; Nanotechnology ; Materials science ; Computer science ; Optoelectronics ; Computer network ; Capacitance ; Biochemistry ; Catalysis ; Physical chemistry ; Organic chemistry ; Electrode Supercapacitor Materials and Fabrication ; Nanomaterials for catalytic reactions ; Conducting polymers and applications
Authors: Israel T. Pulido‐Díaz | Itzel Guerrero‐Ríos | Dominique Agustin
Source: Catalysis Science & Technology (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Catalytic valorisation of <scp>d</scp> -fructose and alcohols using silica–PEI–polyoxometalate composites An innovative SiO 2 –[PEIH] x [POM] nanocatalyst efficiently converts fructose to HMF and oxidizes HMF to DFF, achieving a high TON of 1720 via a sustainable pathway. Polyoxometalate ; Valorisation ; Catalysis ; Chemistry ; Fructose ; Composite material ; Chemical engineering ; Materials science ; Organic chemistry ; Waste management ; Engineering Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalysis for Biomass Conversion
Authors: Rio Nishimura | K. Yamashita
Source: ChemRxiv (preprint, 2025-03-17)
Field: Chemistry — Organic Chemistry

Effect of Chalcogen Interaction on the Structure of Methine-Bridged Trichalcogenophenes Polythienylenemethylidenes (PTMs) are promising conjugated polymers for organic electronics owing to their narrow bandgaps and extended π-conjugation. However, their stereochemistry remains unexplored. In this study, methine-bridged trithiophene and trifuran analogs were synthesized to investigate stereochemistry and chalcogen bonding effects. The compounds were obtained as mixtures of ZZ, EZ, and EE geometric isomers, established through detailed NMR analyses. At thermal equilibrium, the ZZ isomer predominated in trithiophene (ZZ:EZ:EE = 58:35:6), whereas trifuran showed a near-statistical distribution. X-ray crystallography revealed intramolecular S···S chalcogen bonding in trithiophene with S···S distances (≈3.04 Å) shorter than van der Waals radii and C–S···S angles of 171°. DFT calculations corroborated these findings and quantified the chalcogen bonding through lone pair LP(S)→σ*(S–C) donor-acceptor orbital interactions. Trithiophene exhibited a unique dual-chalcogen bonding mode in the ZZ configuration. These findings elucidate the role of chalcogen bonding in stabilizing ZZ-trithiophenes and contribute to designing PTMs with controlled stereochemistry for organic electronics applications. Chalcogen ; Chemistry ; Crystallography ; Materials science Organic Chemistry Cycloaddition Reactions ; Porphyrin and Phthalocyanine Chemistry ; Fullerene Chemistry and Applications
Authors: Vidya VL | Abbas A. Khudhair Muhsin S.G. Al Mozie’l l
Source: Asian Journal of Pharmaceutical and Health Sciences (article, 2025-10-17)
Field: Chemistry — Organic Chemistry

Indole-Pyrazole Conjugates: Synthetic Approaches And Therapeutic Potential Indole-pyrazole hybrids represent a unique class of molecular frameworks that merge two pharmacologically privileged scaffolds into a single entity, offering broad-spectrum therapeutic potential. The indole nucleus, frequently found in bioactive natural products and neurotransmitters, provides excellent bioavailability and biological compatibility, while the pyrazole ring contributes electronic richness, stability, and versatile reactivity. Their conjugation has yielded derivatives with enhanced potency, selectivity, and multi-target activity. This review highlights recent advances in synthetic methodologies, ranging from classical approaches, such as the Fischer and Bartoli reactions, to environmentally benign strategies, including one-pot, microwave-assisted, and solvent-free techniques. Structural modifications at key positions of both indole and pyrazole rings, as well as linker variations, are critically examined for their role in optimizing pharmacological properties. A comprehensive account of the pharmacological activities of indole–pyrazole conjugates is presented, with significant evidence of anti-inflammatory, analgesic, antioxidant, antimicrobial, antidiabetic, and anticancer potential, supported by both in vitro and in vivo studies. Collectively, the indole–pyrazole framework offers a fertile platform for rational drug design, and ongoing research integrating synthetic innovation with biological evaluation may pave the way for the development of clinically relevant therapeutics. Drug discovery ; Linker ; Pyrazole ; Indole test ; Rational design ; Merge (version control) ; Drug Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles
Authors: Lalit Marathe | Neelu Jain | Pradip B. Patil | Jaywant Patil
Source: International Journal of Environmental Sciences (article, 2025-09-24)
Field: Chemistry — Organic Chemistry

The Study of DES via Sonochemistry method in Synthesis of 2,3-dihydroquinazolin-4(1H)- ones derivatives Deep eutectic solvents (DESs) have emerged as viable alternatives to ionic liquids (ILs) and conventional organic solvents for organic syntheses. DESs exhibit distinctive properties compared to traditional solvents and ILs, including a low vapor pressure, the ability to dissolve reagents that are insoluble in common organic solvents, and the capacity to alter the overall pH of the medium by substituting one of the components of the mixture. DESs can be synthesized by combining molecules derived from natural sources such as PEG-400 to ensure biodegradability. The initial study and synthesis of DESs was conducted by Ijardar [1,1.1]. The catalytic activity of the DES (PEG-400:TBAB) was evaluated in a reaction involving a series of aldehydes and 2-amino-benzamide under son ochemical conditions. DES (TBAB: PEG-400)(1:3) was synthesized using a straightforward method with readily available starting materials, and its structure was confirmed by FTIR (Fourier Transform Infrared Spectroscopy (FTIR). This protocol was characterized by a green and efficient catalyst as well as solvent, ease of workup, simple separation without chromatography, and the reusability of the DES up to four cycles. These features suggest that it can find extensive applications in future research, green chemistry, and innovation. Ionic liquid ; Catalysis ; Reusability ; Eutectic system ; Organic synthesis ; Reagent ; Sonochemistry ; Fourier transform infrared spectroscopy Quinazolinone synthesis and applications ; Ionic liquids properties and applications ; Multicomponent Synthesis of Heterocycles
Authors: Vijay Kumar Thakur | Deepak Choudhary | Simant Kumar Srivastav
Source: International Journal of Advanced Chemistry Research (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis, characterization and magnetic properties of LaFeO3 nanoparticles by EDTA assisted Sol-Gel method In this study, phase-pure orthorhombic perovskite-type LaFeO₃ (LFO) nanoparticles were successfully synthesized at 450 °C using the Sol-Gel auto-combustion method, employing EDTA as a complexing agent. The synthesized nanoparticles were characterized using via X-ray diffraction (XRD) and a superconducting quantum interference device (SQUID) magnetometer. XRD analysis, supported by Rietveld refinement, confirmed the formation of a single-phase perovskite orthorhombic structure (space group Pbnm) with a crystallite size of 25 nm. SQUID magnetometry revealed unsaturated magnetization, remanence, and coercivity in the low-field region at both 5 K and 300 K, indicating predominant antiferromagnetic ordering with a weak ferromagnetic component. Notably, the synthesized LaFeO₃ nanoparticles exhibited high coercivity values of 880 Oe at 5 K and 3450 Oe at 300 K significantly higher than previously reported highlighting their potential for use in magnetic memory applications. Characterization (materials science) ; Nanoparticle ; Sol-gel ; Magnetic nanoparticles ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Engineering Multiferroics and related materials
Authors: Rajesh Kumar | Shruti Jaiswal | Rudhima Raj | Anil Kumar Delta | Smriti Singh
Source: Material Science Research India (article, 2025-04-25)
Field: Materials Science — Polymers and Plastics

Transformative Potential of Nonmetal doped Transition Metal Oxide Nanoparticles for Multifaceted Applications ABSTRACT: Nonmetal doped transition metal oxide nanoparticles (TMONPs) have attracted much attention from researchers due to their novel magnetic, optical, and electrochemical properties. Due to such distinct features of TMONPs, these are deemed suitable in applications such as super-capacitors, lithium-ion batteries, non-volatile memory circuits, energy management devices, energy storage, and conversion applications such as solar cells, and infrared detectors. From these discoveries outlined, the identification of specific developments such as catalysis, energy storage, environmental remediation, and biomedical applications can be outdone. This chapter represents a critical evaluation of the synthesis methods, doping techniques, characterization, and recent applications of non-metal doped TMONPs. Nonmetal ; Transformative learning ; Doping ; Materials science ; Nanotechnology ; Oxide ; Nanoparticle ; Transition metal ; Metal ; Chemical engineering ; Chemistry ; Metallurgy ; Optoelectronics ; Engineering ; Sociology ; Organic chemistry Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Catalytic Processes in Materials Science
Authors: Samuel Lamarão Alves Monticeli | J. G. Santos | Alessandro Martins | Mauro Guilherme Ferreira Bezerra | Daniela Alves | Antônio Alonso | L. B. Silveira | Ludmilla Barros Leite Rodrigues
Source: Caderno Pedagógico (article, 2025-06-09)
Field: Materials Science — Materials Chemistry

Characterization of Mn1.3FeTi2Ow and Fe4Mn6V7Ow Nanocomposites by Ferromagnetic Resonance (FMR) Nanocomposites based on multicomponent metal oxides, such as Mn1.3FeTi2Ow and Mn6Fe4V7Ow, present tunable structural and magnetic properties with high potential for technological applications. In this study, these nanomaterials were synthesized by urea and chalconcarboxylic acid assisted chemical routes, followed by heat treatments at different temperatures (400°C, 800°C and 1000°C). Magnetic characterization was performed by Ferromagnetic Resonance (FMR) spectroscopy, with analysis of the g factor and the line width at half height (ΔH). The results indicated that increasing the temperature favors the magnetic ordering and the formation of coherent crystalline phases, reflected in the progressive decrease of ΔH and stabilization of the g values. The Mn1.3FeTi2Ow structure showed optimized behavior at 1000°C, while Mn6Fe4V7Ow exhibited significant magnetic improvements already at 800°C. Thermal evolution allowed correlations between structure, magnetic ordering and local anisotropy, demonstrating the potential of these materials for applications in magnetoresistance devices, magnetic sensors, hyperthermia devices and microwave absorption. Ferromagnetic resonance ; Characterization (materials science) ; Materials science ; Condensed matter physics ; Ferromagnetism ; Nanocomposite ; Nuclear magnetic resonance ; Nanotechnology ; Physics ; Magnetization ; Magnetic field Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Magnetic properties of thin films
Authors: Mengqing Xu | Masahiro Suzuki | Ryo Koibuchi | Isao Yoshikawa | Hirohiko Houjou
Source: Journal of Molecular Modeling (article, 2025-11-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modeling molecular environment of allomorphic N-salicylidene-4-halo-aniline crystals through iterative QM/QM′ structural optimization Each crystal was represented by a cluster model consisting of a central molecule and 14 peripheral molecules arranged based on crystallographic symmetry. The central molecule was treated as the high-level QM layer, while the surrounding molecules were kept fixed as the low-level QM' layer. Following iterative optimization of the cluster model, the PES was calculated to track the cis-trans isomerization process of the central molecule. The iterative optimization was conducted with ONIOM (B3LYP/6-311G**: HF-D3BJ/6-31G*), and the PES was calculated with the same level. For each cluster model, the excited state was calculated with the TD-DFT method. All the quantum chemical calculations were performed using Gaussian 16 software. ONIOM ; Molecule ; Excited state ; Cluster (spacecraft) ; Isomerization ; Gaussian ; Crystal (programming language) ; Ground state ; Iterative method Nonlinear Optical Materials Research ; Crystallography and molecular interactions ; Advanced Physical and Chemical Molecular Interactions
Authors: K M Ferdousul Haque | Md Khalid Hossain | Mohammad A. Rashid | MM Rahman
Source: Dhaka University Journal of Pharmaceutical Sciences (article, 2025-12-29)
Field: Chemistry — Organic Chemistry

Pharmacological Evaluation and Computational Insights into Two Pyrazole Derivatives of (E)-3-(4-chlorophenyl)-1- phenylprop-2-en-1-one On a global scale, cancer and oxidative stress remain major health challenges. One such class of compounds is chalcones, which are 1,3-diaryl ketones containing an α, β-unsaturated carbonyl system. These ketones serve as precursors to numerous biologically active heterocyclic frameworks, including pyrazoles. In the present study, a chlorochalcone, (E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one (1), was prepared by condensing 4-chlorobenzaldehyde with acetophenone. It was then converted into two pyrazole derivatives, 5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole (2) and 1-(5-(4-chlorophenyl)-3-phenyl-4,5-dihydropyrazol-1-yl) ethanone (3), via reaction with hydrazine hydrate followed by acetylation with acetic acid, respectively. The structures were confirmed using FT-IR and ¹H NMR spectroscopic analyses. When tested against HeLa cancer cells, all three compounds exhibited strong cytotoxic activity, reducing cell viability to below 5%. The antioxidant assays, which measured total antioxidant capacity and free radical scavenging, showed that compounds 1 through 3 had noticeable activity. Molecular docking predicted that compounds 1-3 formed strong binding interactions at the adenosine triphosphate binding site of the epidermal growth factor receptor protein (EGFR; PDB: 1M17). Compounds 1 and 2 may interact with CYP enzymes, whereas others demonstrated good oral absorption and blood-brain barrier permeability, according to Swiss ADME predictions. To the best of our knowledge, the biological and computational assays for these compounds have been conducted for the first time. Overall, the chalconepyrazole derivatives exhibited promising antioxidant and anticancer potential, warranting further biological and pharmacokinetic investigations. Dhaka Univ. J. Pharm. Sci. 24(2): 219-229, 2025 (December) Pyrazole ; Antioxidant ; HeLa ; Docking (animal) ; ADME ; Biological activity ; Hydrazine (antidepressant) ; Acetic anhydride Synthesis and biological activity ; Synthesis of Organic Compounds ; Computational Drug Discovery Methods
Authors: Vladimir Baklagin | V. V. Bukhalin | Igor G. Abramov
Source: Macroheterocycles (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

4,5-Dichlorophthalonitrile in the Synthesis of Macroheterocyclic Compound Precursors Yield (engineering) ; Catalysis ; Sequence (biology) ; Product (mathematics) Synthesis and Biological Evaluation ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Synthesis of heterocyclic compounds