jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Reneesh Jaiswal
Source:  (article, 2025-03-15)
Field: Chemistry — Organic Chemistry

Aziridine as Emerging Scaffold: Focusing on Anti-diabetic Perspectives Aziridine, a three-membered nitrogen-containing heterocycle, has gained significant attention as a versatile scaffold in drug discovery due to its unique reactivity and structural rigidity. Its strained ring system allows for facile derivatization, enabling the synthesis of a wide range of bioactive molecules. In recent years, aziridine-based compounds have been explored for their potential in treating diabetes mellitus, a chronic metabolic disorder characterized by impaired glucose homeostasis. Several studies have highlighted the role of aziridine derivatives in modulating key molecular targets involved in diabetes, such as dipeptidyl peptidase-4 (DPP-4), α-glucosidase, aldose reductase, and peroxisome proliferator-activated receptors (PPARs). Additionally, aziridine scaffolds have demonstrated promising inhibitory activity against advanced glycation end-products (AGEs), which play a crucial role in diabetic complications. The ability of aziridine derivatives to enhance insulin sensitivity, improve glucose uptake, and regulate oxidative stress further strengthens their therapeutic potential. Moreover, their ease of synthetic modifications allows for fine-tuning of pharmacokinetic and pharmacodynamic properties, improving bioavailability and target selectivity. This review aims to provide a comprehensive insight into the recent advancements in aziridine-based anti-diabetic agents, focusing on their various synthetic routes, mechanistic approaches, structure-activity relationships, and future perspectives. By elucidating the potential of aziridine as a promising scaffold, this study underscores its significance in the development of novel therapeutic agents for diabetes management. Scaffold ; Aziridine ; Nanotechnology ; Medicine ; Chemistry ; Materials science ; Biomedical engineering Synthesis and Catalytic Reactions
Authors: Ashutosh Sahoo | A. R. Patel | Roger A. Lalancette | Frieder Jaekle
Source: Angewandte Chemie (article, 2025-03-23)
Field: Chemistry — Organic Chemistry

B ← N Lewis Pair Fusion of <i>N</i> , <i>N</i> ‐Diaryldihydrophenazines: Effect on Structural, Electronic, and Emissive Properties Abstract Doping of polycyclic aromatic hydrocarbons (PAHs) with boron and/or nitrogen is emerging as a powerful tool to tailor the electronic structure and photophysical properties. As N‐ doped analogues of anthracene, N,N ‐dihydrophenazines play important roles as redox mediators, battery materials, luminophores, and photoredox catalysts. Although benzannulation has been used successfully as a structural constraint to control the excited state properties, fusion of the N‐aryl groups to the phenazine backbone has rarely been explored. Herein, we report the first examples of dihydrophenazines, in which the N‐aryl groups are fused to the phenazine backbone via B←N Lewis pair formation. This results in structural rigidification, locking the molecules in a bent conformation, while also modulating the electronic structure through molecular polarization. B─N fusion in BNPz1−BNPz3 induces a quinoid resonance structure with significant C─N(py) double bond character and reduces the antiaromatic character of the central pyrazine ring. Borylation also lowers the HOMO/LUMO (highest occupied/lowest unoccupied molecular orbital) energies and engenders bathochromic shifts in the emission. Further rigidification in the solid state gives rise to enhanced emission quantum yields, consistent with aggregation‐induced emission enhancement (AIEE) observed upon water addition to solutions in tetrahydrofuran (THF). The demonstrated structural control and fine‐tuning of optoelectronic properties are of great significance to potential applications as emissive materials and in photocatalysis. Fusion ; Chemistry ; Materials science ; Crystallography Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds
Authors: Huygen
J. Jöbsis (20664813) | Loreta A. Muscarella (4502008) | Michał Andrzejewski (1628479) | Nicola P.M. Casati (21655530) | Eline M. Hutter (1449853)
Source: Figshare (article, 2025-07-03)
Field: Chemistry — Inorganic Chemistry

Mechanochemical FormationMechanism of Alloyed AgBi-Elpasolites Mechanochemical ball mill synthesis is an emerging method for producing complex materials, including alloyed halide elpasolite semiconductors. This solvent-free method offers precise control over chemical composition, enabling fine-tuning of the optical and mechanical properties. However, the formation mechanism of alloyed elpasolites remains unclear. In this work, we elucidate the crystallization kinetics of mechanochemical formation of Cs<sub>2</sub>AgBi<sub>0.5</sub>M<sub>0.5</sub>Br<sub>6</sub> [M = Sb<sup>3+</sup>, In<sup>3+</sup>, or Fe<sup>3+</sup>] using <i>in situ</i> synchrotron X-ray diffraction experiments. We identify the reaction intermediates for the parent composition Cs<sub>2</sub>AgBiBr<sub>6</sub>, and we find that −Bi<sub>0.5</sub>Sb<sub>0.5</sub>– forms via a similar reaction pathway. Alloying with In<sup>3+</sup> or Fe<sup>3+</sup>, on the other hand, occurs via an additional cation-exchange step. These insights into the mechanochemical formation mechanisms of alloyed AgBi-elpasolites provide guidelines toward rational compositional engineering of complex materials. Mechanochemistry ; Crystallization ; Ball mill ; Kinetics ; Mechanism (biology) ; Reaction mechanism ; Synchrotron ; Synchrotron radiation Pigment Synthesis and Properties ; X-ray Diffraction in Crystallography ; Metallic Glasses and Amorphous Alloys
Authors: Yang, W. | Wang, Y. | Popov, A.A. | Liu, F.
Source: HZB Repository (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH (HZB)) (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Pyramidal Nd2ScN inside an icosahedral C80 cage Engineering the structure of the M3N cluster within a fullerene cage by the combination of versatile metal ions is one of the most powerful strategies to build metallofullerenes with fine tuned structures and properties. However, alongside their compositional versatility, mixed metal clusters pose a challenge for structural elucidation because of the overlapping positions of different metal atoms. Here, we expand the size of metal ions in M2ScN C80 to M Nd3 R3 0.983 , whose large ionic radius results in the pyramidalization of encapsulated Nd2ScN, which is the first example of a pyramidal M2ScN cluster inside C80. The combination of the pyramidalization, strong alteration of Nd N and Sc N bond lengths, and an overlap of two cluster orientations results in four nitrogen sites, which were unambiguously located by single crystal X ray diffraction SC XRD . We demonstrate that judicious modelling of non metal and overlapping metal positions is paramount for precise SC XRD determination of structural parameters in metallofullerenes, which will otherwise suffer from erroneous structural interpretations. These results deepen our understanding of the fascinating M3N C80 and pave the way for better control over the fine tuning of their structures and properties Icosahedral symmetry ; Cluster (spacecraft) ; Metal ; Crystal structure ; Ion ; Ionic radius ; Diffraction ; Fullerene Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research ; Inorganic Chemistry and Materials
Authors: Aniruddha Nag | Araki Wakiuchi | Shogo Takasuka | Shigehito Asano | Ryo Hashizume | Miho Hatanaka | Tomoyuki Miyao | Yu‐ya Ohnishi | Takamitsu Matsubara | Tsuyoshi Ando | Tetsunori Sugawara | Mikiya Fujii | Hiroharu Ajiro
Source: MRS Communications (article, 2025-09-05)
Field: Chemistry — Organic Chemistry

Investigation on regulated copolymer composition in free-radical flow polymerization through tube length variation Materials science ; Copolymer ; Variation (astronomy) ; Tube (container) ; Polymerization ; Flow (mathematics) ; Radical polymerization ; Polymer chemistry ; Composition (language) ; Polymer science ; Chemical engineering ; Polymer ; Composite material ; Mechanics Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Surface Modification and Superhydrophobicity
Authors: Jaideep Mor | Sandeep Kumar Sharma | Jitendra Bahadur | K. Srinivasu | Jeff Armstrong
Source: Langmuir (article, 2025-09-26)
Field: Chemistry — Inorganic Chemistry

Fine-Tuning of Gate Opening in Hybrid Zeolitic Imidazolate Framework-8: Inelastic Neutron Scattering and Density Functional Theory Study The gate opening phenomenon observed in zeolitic imidazolate framework-8 (ZIF-8) under gas pressure is attributed to rotation of the 2-methylimidazole (mIm) linker. Gate opening in ZIF-8 has detrimental effects on molecular gas separation selectivity; hence, fine-tuning of the gate opening of ZIF-8 is being explored through controlled linker and metal exchange maintaining the topology. Herein, we present a systematic investigation using in situ inelastic neutron scattering (INS) corroborated with density functional theory (DFT) of fine-tuning of gate opening in hybrid ZIF-8 under N<sub>2</sub> pressure. For this study, hybrid ZIF-8 samples, (Co/Zn)ZIF-8 having Co (∼25 mol %) and ZIF-7-8 having benzimidazole, bIm (∼17 mol %), were compared with ZIF-8. Using INS, we confirmed that mIm linker rotation that is responsible for the gate opening in ZIF-8 is significantly hindered by Co or bIm substitutions. INS and DFT results pinpoint the origin of this hindered linker swinging motion to stronger metal-linker bonding and the modified structural configuration of the linker position. This combined experimental and theoretical approach has provided clear evidence of the existence of two control mechanisms for molecular separation and importantly provides a molecular scale explanation. This is a design principle that could be employed in the development of pressure-sensitive separation techniques. Zeolitic imidazolate framework ; Density functional theory ; Linker ; Inelastic neutron scattering ; Imidazolate ; Scattering ; Neutron scattering Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Crystallography and molecular interactions
Authors: Jaideep Mor (14230136) | Sandeep K. Sharma (8565228) | Jitendra Bahadur (1352934) | Srinivasu Kancharlapalli (7821245) | Jeff Armstrong (4407394)
Source: Figshare (article, 2025-09-26)
Field: Chemistry — Inorganic Chemistry

Fine-Tuningof Gate Opening in Hybrid Zeolitic ImidazolateFramework-8: Inelastic Neutron Scattering and Density Functional TheoryStudy The gate opening phenomenon observed in zeolitic imidazolate framework-8 (ZIF-8) under gas pressure is attributed to rotation of the 2-methylimidazole (mIm) linker. Gate opening in ZIF-8 has detrimental effects on molecular gas separation selectivity; hence, fine-tuning of the gate opening of ZIF-8 is being explored through controlled linker and metal exchange maintaining the topology. Herein, we present a systematic investigation using in situ inelastic neutron scattering (INS) corroborated with density functional theory (DFT) of fine-tuning of gate opening in hybrid ZIF-8 under N<sub>2</sub> pressure. For this study, hybrid ZIF-8 samples, (Co/Zn)ZIF-8 having Co (∼25 mol %) and ZIF-7–8 having benzimidazole, bIm (∼17 mol %), were compared with ZIF-8. Using INS, we confirmed that mIm linker rotation that is responsible for the gate opening in ZIF-8 is significantly hindered by Co or bIm substitutions. INS and DFT results pinpoint the origin of this hindered linker swinging motion to stronger metal–linker bonding and the modified structural configuration of the linker position. This combined experimental and theoretical approach has provided clear evidence of the existence of two control mechanisms for molecular separation and importantly provides a molecular scale explanation. This is a design principle that could be employed in the development of pressure-sensitive separation techniques. Density functional theory ; Zeolitic imidazolate framework ; Linker ; Inelastic neutron scattering ; Imidazolate ; Scattering ; Neutron scattering Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: Aizhan Rakhmanova
Source: BULLETIN of the L N Gumilyov Eurasian National University Physics Astronomy Series (article, 2025-12-25)
Field: Materials Science — Biomaterials

ELECTROSPINNING-ASSISTED FABRICATION OF ZNO NANOSTRUCTURES: OPTIMIZATION OF PARAMETERS FOR TAILORED PARTICLE SIZE The present study focuses on the synthesis of ZnO nanostructures via an electrospinning-assisted technique, followed by calcination under carefully controlled thermal conditions. The electrospinning process resulted in the formation of continuous, uniform, and bead-free polymeric precursor fibers, with a noticeable reduction in average fiber diameter. This clearly demonstrates the influence of electrospinning parameters, such as applied voltage, solution concentration, and flow rate, on the resulting fiber morphology. Subsequent calcination not only removed the polymeric matrix but also induced the crystallization of ZnO, transforming the fibrous structure into well-defined nanoparticles. The crystallite size of the obtained ZnO was strongly dependent on the calcination temperature, with the smallest crystallites achieved under optimized thermal treatment, thereby offering a route to fine-tune the nanostructure dimensions. Elemental analysis by energy-dispersive X-ray spectroscopy (EDS) confirmed the exclusive presence of zinc and oxygen, verifying the high purity and compositional integrity of the synthesized material. Furthermore, X-ray diffraction (XRD) analysis revealed sharp and intense diffraction peaks corresponding solely to the hexagonal wurtzite phase of ZnO, with no evidence of secondary phases or impurities. These results collectively demonstrate that electrospinning, coupled with controlled calcination, provides a robust, cost-effective, and scalable approach for producing high-quality ZnO nanostructures with desirable structural and compositional features. Such nanostructures hold significant promise for diverse applications, including gas sensing. Calcination ; Crystallite ; Electrospinning ; Wurtzite crystal structure ; Nanostructure ; Crystallization ; Fabrication ; Zinc ; Nanofiber Electrospun Nanofibers in Biomedical Applications ; ZnO doping and properties ; Electrohydrodynamics and Fluid Dynamics
Authors: Jianghai Long | Xiansong Shi | Zhe Zhang | Tong Ju | Qinghua Liu | Yong Wang
Source: Small (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Polycrystal Monolayer Membranes of Covalent Organic Frameworks for Osmosis‐Driven Pharmaceutical Purification Crystalline covalent organic framework (COF) membranes with well-defined architectures are critical for sustainable separation technologies. However, conventional synthetic routes relying on straightforward monomer condensation often fall short in producing COF membranes with superior crystallographic order. Here, the ambient-condition synthesis of COF-LZU1 polycrystal monolayer membranes is reported via imine-exchange chemistry. By employing aniline as a monofunctional modulator, the crystallization pathway is shifted from direct imine formation to a kinetically regulated imine-exchange process. This modulation suppresses rapid nucleation and mitigates both intra- and intercrystalline defects, yielding structurally distinctive membranes composed of polycrystal monolayers. The method is compatible with various substrates and enables facile fabrication of COF-LZU1 polycrystal monolayer separation membranes. Membrane morphology and crystallinity can be fine-tuned by adjusting the volumes of aniline and acetic acid. The optimized COF-LZU1 membrane performs exceptional molecular sieving in osmosis-driven separation, achieving efficient purification of pharmaceuticals from their precursors with operational stability over 500 h. This work provides a powerful strategy for developing unambiguously crystalline COF membranes and reveals the significance of crystallinity in advancing COF-based membrane technologies. Membrane ; Crystallinity ; Covalent bond ; Monolayer ; Nucleation ; Crystallization ; Imine ; Monomer Covalent Organic Framework Applications ; Membrane Separation Technologies ; Membrane Separation and Gas Transport
Authors: V. Sumalatha | Dasari Ayοdhya
Source: Protection of Metals and Physical Chemistry of Surfaces (article, 2025-10-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Progress in Plasmonic Nanoparticles—Synthesis, Characterization, and Applications. A Review This comprehensive review presents the main characteristics of plasmonic nanoparticles (PNPs), especially consisting of noble metal nanoparticles (NMNPs) such as silver (Ag), gold (Au), and palladium (Pd), and brief information on their synthesis methods. The physical and chemical properties of the metal NPs are described, with a particular focus on the optically variable properties (surface plasmon resonance-based properties) and surface-enhanced Raman scattering of plasmonic materials. Plasmonic NPs have attracted particular attention due to their strong optical, electrical, biological, and catalytic effects, which are accompanied by surface plasmon resonance characteristics of plasmonic NPs. Their assemblies enable fine-tuning of these effects with unprecedented dynamic range. In turn, the uniquely high polarizability of plasmonic nanostructures and related optical effects exemplified by surface-enhanced Raman scattering and red–blue color changes give rise to their application to bio-sensing. In addition, this review covers ways to achieve advances by utilizing their properties in catalytic, sensing, and biological studies. These descriptions will help researchers new to nanomaterials for catalytic and biomedical diagnosis to understand the related knowledge easily. They will also help researchers involved in the biomedical field to learn about the latest research trends. Plasmon ; Raman scattering ; Surface plasmon resonance ; Nanomaterials ; Plasmonic nanoparticles ; Nanoparticle ; Nanostructure ; Raman spectroscopy Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: Jihad Oumerri (20488159) | Wan Nurhidayah Wan Hanaffi (21807915) | Hicham Qayouh (21807918) | Ana Andreea Arteni (10986852) | Mohammed Lahcini (2070013) | Jean Luc Six (21807921) | Khalid Ferji (1506778)
Source: Figshare (article, 2025-07-29)
Field: Materials Science — Surfaces, Coatings and Films

Binary-StabilizedMorphological Control of CationicOligochitosan Nano-Objects in Polymerization-Induced Self-Assembly Preparing functional nano-objects by polymerization-induced self-assembly (PISA) from polyelectrolyte-based stabilizers has remained challenging due to strong electrostatic interactions that prevent morphological evolution beyond spherical assemblies. To overcome this limitation, we developed a binary stabilization strategy combining cationic oligochitosan (OCS) and neutral dextran (Dex) stabilizers in a photoinitiated reversible addition–fragmentation chain transfer polymerization-induced self-assembly (photo-RAFT PISA) approach. By fine-tuning the molar fraction of glucosamine units (<i>f</i><sub>GaU</sub>) and glucosidic units (<i>f</i><sub>GU</sub>), we successfully unlocked morphology transitions, forming complex nanostructures. Our results demonstrate that this dual stabilization mechanism effectively balances electrostatic and steric repulsions, thereby enabling controlled self-assembly in polyelectrolyte-driven PISA. This work provides a scalable and bioinspired strategy for engineering complex polysaccharide-based nanostructures with promising applications in drug delivery and biomaterial design. Cationic polymerization ; Drug delivery ; Dextran ; Stabilizer (aeronautics) ; Steric effects ; Biomaterial ; Controlled release ; Pharmaceutical technology ; Nanostructure Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications ; Advanced Polymer Synthesis and Characterization
Authors: Yang Li | Xu Cheng | Zheng Liu | L. Zhong | Qing Wang | Qi Shu | S. Qian | Rongchuan Su | Guodong Yin | Ge Gao
Source: Chinese Journal of Chemistry (article, 2025-07-09)
Field: Chemistry — Organic Chemistry

Remodeling of the Indole Ring with Redistribution of the <scp>C<sub>2</sub></scp> Atom: Switchable Access to Phenanthridines and Phenanthridine <i>N</i>‐Oxides Comprehensive Summary The skeletal remodeling of nitro‐biphenyl indoles has been achieved via the cleavage of C 2 –N 1 bond of and redistribution of the C 2 atom. A diverse range of phenanthridines and phenanthridine N ‐oxides were switchably synthesized through fine‐tuning the amount of HCl and reaction atmosphere. The scale‐up synthesis and late‐stage modification of the resulting products expand the application potential of this methodology. Furthermore, DFT calculations indicate that the ring‐opening of indole necessitates the assistance of EtOH. This work establishes an attractive platform for the remodeling and conversion of N ‐heterocyclic frameworks. Chemistry ; Phenanthridine ; Indole test ; Ring (chemistry) ; Redistribution (election) ; Atom (system on chip) ; Stereochemistry ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Axial and Atropisomeric Chirality Synthesis ; Oxidative Organic Chemistry Reactions
Authors: Yuying Wang (532738) | Feifei Shao (13916300) | Jianfen Jing (22292933) | Han Miao (263262) | Shaoliang Lin (1468432) | Xinxin Li (281237)
Source: Figshare (article, 2025-09-23)
Field: Materials Science — Surfaces, Coatings and Films

Tailorable SmartAttapulgite-Based Hybrid Materialfor Efficient Multifunctional Oil–Water Separation and HeavyMetal Removal We report a tailorable strategy of constructing pH-responsive multifunctional attapulgite (APT)-polymer hybrid material by precisely grafting polymer chains onto the surface of APT via surface-initiated activators regenerated by electron transfer atom transfer radical polymerization (SI-ARGET ATRP), enabling the fine-tuning of interfacial properties by molecular-level design and leading to a smart inorganic–organic system with integrated oil/water separation and heavy metal ion removal capabilities. The resulting attapulgite-poly(2-(dimethylamino)ethyl methacrylate) (APT-PDMAEMA) hybrid exhibits reversible pH-responsive wettability and strong environmental adaptability, achieving remarkable separation efficiencies (>99.9%) and flux (∼170 L·m<sup>–2</sup>·h<sup>–1</sup>) for various types of oil–water mixtures with excellent recyclability over 10 cycles, and allowing efficient demulsification of surfactant-stabilized emulsions (>99.5% separation efficiency), high-purity and stable water flux (∼150 L·m<sup>–2</sup>·h<sup>–1</sup>). Simultaneously, the material achieves high adsorption performance for a series of heavy metal ions with removal efficiencies up to 99% across a range of pH and concentration conditions. The strategy offers modularity, scalability, and compatibility for different environmental needs. The mechanisms underlying the pH-triggered wettability and adsorption behavior were systematically investigated, offering fundamental insights into the design of smart interfaces. Overall, this work presents a versatile and scalable strategy for the tailored design of hybrid materials, providing both theoretical significance and practical value for next-generation multifunctional wastewater treatment technologies. Adsorption ; Wetting ; Hybrid material ; Hybrid system ; Polymer ; Compatibility (geochemistry) ; Metal ions in aqueous solution ; Metal ; Polymerization Surface Modification and Superhydrophobicity ; Pickering emulsions and particle stabilization ; Hydrogels: synthesis, properties, applications