jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Benedikt N. Baumann | Phong Dam | Jabor Rabeah | Christoph Kubis | Angelika Brückner | Haijun Jiao | Marko Hapke
Source: ACS Catalysis (article, 2025-03-24)
Field: Chemistry — Organic Chemistry

Photochemical Manganese-Catalyzed [2 + 2 + 2] Cycloaddition Reactions We report the cyclotrimerization reactions of triynes using Mn(I) complexes derived from MnBr(CO)<sub>5</sub> and phosphine ligands, such as 1,1-bis(diphenylphosphino)methane (dppm). These reactions are driven by irradiation under mild conditions (30-80 °C) without the need of additional photoinitiators. Our catalytic screening revealed that counteranions and ligands significantly influence the process. This method accommodates a broad range of functionalities in the substrates, including alkyl, aryl, Bpin, SiMe<sub>3</sub>, GeEt<sub>3</sub>, PPh<sub>2</sub>, pyridyl, and thienyl moieties, without notable interference in the transformation. Additionally, this method enables reactions with oligoalkynes-like (un)substituted hexaynes, producing 2-fold cyclization products in very good yields. Under stoichiometric conditions, the cyclization of diynes with phosphaalkynes results in the unique photochemical synthesis of phosphinines. Experimental and theoretical mechanistic studies indicate that the dissociation of the diphosphine ligand precedes the involvement of the Mn carbonyl species in the catalytic cycle. The ligand plays a crucial role in stabilizing the catalyst during the catalytic transformation and preventing the formation of unreactive cluster species. Catalysis ; Cycloaddition ; Manganese ; Photochemistry ; Chemistry ; Organic chemistry Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Zhendong Jin | Mei‐Xiang Wang | Shuo Tong
Source: European Journal of Organic Chemistry (article, 2025-08-08)
Field: Chemistry — Organic Chemistry

Synthesis and Chiroptical Property of Chiral Heteroatom‐Embedded Zigzag‐Type Hydrocarbon Belts Herein, the synthesis of diverse chiral O/N‐doped zigzag hydrocarbon belts based on bridging of the fjords of resorcin[4]arene and resorcin[6]arene derivatives with chiral amines through palladium‐catalyzed intermolecular CN bond formation reactions is reported. The resulting nanobelts exhibit unique chiral cavity structures and demonstrate intriguing chiroptical properties. Furthermore, a chiral transfer process from small molecule amines to the hydrocarbon nanobelts, offering new insights for designing and synthesizing novel chiral nanobelts is uncovered. Chemistry ; Heteroatom ; Zigzag ; Hydrocarbon ; Molecule ; Intermolecular force ; Enantioselective synthesis ; Perylene ; Combinatorial chemistry ; Stereochemistry ; Catalysis ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Advanced NMR Techniques and Applications ; Supramolecular Chemistry and Complexes
Authors: Z. Y. Khattari
Source: Materials Advances (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Enhanced gamma-ray shielding performance of Mn and Si-substituted AlPO-41 zeolite frameworks: a pathway to lightweight high-density protective materials The development of lightweight, efficient gamma-ray shielding materials is crucial for applications in nuclear energy, medicine and aerospace. Electromagnetic shielding ; Zeolite ; Radiation shielding ; Metal coating Radiation Shielding Materials Analysis ; Radiation Therapy and Dosimetry ; Nuclear Physics and Applications
Authors: Mhamad Aly Moussawi | Shorok A. M. Abdelhameed | Francisco de Azambuja | Andy Wijten | Tamara Vasović | Tanja Ćirković Veličković | Tatjana N. Parac‐Vogt
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Fast and selective protein modification with iron-substituted polyoxometalates <i>via</i> a radical pathway Leveraging the Lewis acidity and redox activity of Fe-substituted polyoxometalate clusters facilitates the regioselective hydrolytic (slow) or oxidative (fast) cleavage of proteins near their binding sites. Chemistry ; Combinatorial chemistry Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; biodegradable polymer synthesis and properties
Authors: Xiaoxiao Wang | Zhongshuang Xu | Hao Yang | Zerui Mu | Zhaojun Liu | Qikui Fan | Tao Cheng | Chuanbo Gao
Source: Nano Research (article, 2025-06-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxidative etching and regrowth route to icosahedral gold nanocrystals with strain-enhanced electrocatalytic properties Icosahedral metal nanocrystals, with their inherent strain, offer exceptional catalytic properties. However, synthesizing these nanocrystals with high morphological yield remains a significant challenge, limiting the potential of strain engineering for catalyst design. In this study, we introduce a robust oxidative etching and regrowth strategy to synthesize high-yield (~90%) icosahedral Au nanocrystals with tunable sizes (12–43 nm). By employing triiodide (I<sub>3</sub><sup>–</sup>) as an oxidative agent, we selectively enrich multiply twinned seeds—the required seed type for icosahedral formation—by removing impurity seeds. Additionally, sulfite ions (SO<sub>3</sub><sup>2–</sup>) selectively cap the Au{111} facet, directing crystal growth toward the desired icosahedral shape. The resulting Au nanocrystals demonstrate strain-enhanced electrocatalytic performance in CO<sub>2</sub> reduction, achieving a Faradaic efficiency of 97.5% for CO production, significantly higher than their non-strained counterparts. This strategy offers a promising pathway for creating well-defined metal nanocrystals, opening new possibilities for both fundamental catalysis research and practical applications. Icosahedral symmetry ; Materials science ; Nanocrystal ; Etching (microfabrication) ; Strain (injury) ; Oxidative phosphorylation ; Nanotechnology ; Chemical engineering ; Chemistry ; Crystallography Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Nikitas Georgiou | Eirini Apostolou | Stamatia Vassiliou | Demeter Tzeli | Thomas Mavromoustakos
Source: Current Issues in Molecular Biology (review, 2025-08-22)
Field: Chemistry — Organic Chemistry

Conformational and Functional Properties of the Bioactive Thiosemicarbazone and Thiocarbohydrazone Compounds Thiosemicarbazones and thiocarbohydrazones are key sulfur-containing organic compounds known for their diverse biological, pharmaceutical, and industrial applications. Beyond their well-established therapeutic potential, their strong chelating ability allows them to form stable complexes with transition metals, enabling uses in catalysis, corrosion inhibition, and dyeing processes. Their structural characteristics and dynamic conformations critically influence both biological activity and industrial performance, making nuclear magnetic resonance (NMR) spectroscopy an indispensable tool for their analysis. This review provides a comprehensive overview of the conformational and functional properties of bioactive thiosemicarbazones and thiocarbohydrazones, with a focus on how experimental NMR techniques are used to investigate their conformational behavior. In addition to experimental findings, available computational data are discussed, offering complementary insights into their structural dynamics. The integration of experimental and theoretical approaches offers a robust framework for predicting the behavior and interactions of these compounds, thereby informing the rational design of novel derivatives with improved functionality. By highlighting key structural features and application contexts, this work addresses a critical gap in the current understanding of these promising agents across both biomedical and industrial domains. Semicarbazone ; Chemistry ; Stereochemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Reactivity of Sulfur-Containing Compounds
Authors: Céu M. Sousa | Ana M. Martins | José R. Fernandes | Paulo J. Coelho
Source: Asian Journal of Organic Chemistry (article, 2025-04-07)
Field: Materials Science — Materials Chemistry

Visible Light Photopolymerization Using Photochromic Indeno‐fused Naphthopyrans Abstract A new indeno‐fused naphthopyran linked to a benzophenone nucleus was synthesized. This photochromic molecule functions as an efficient photoinitiator of radical polymerization under visible light (405 nm), enabling the straightforward manufacture of various detailed, soft and thin solid objects directly from a colorless liquid polyacrylate resin. Photochromism ; Chemistry ; Photopolymer ; Visible spectrum ; Photochemistry ; Organic chemistry ; Optoelectronics ; Polymer ; Polymerization Photochromic and Fluorescence Chemistry ; Photopolymerization techniques and applications
Authors: Aymeric Magisson | Edwin B. Clatworthy | Diógenes Honorato Piva | Sajjad Ghojavand | Oleg I. Lebedev | Svetlana Mintova
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesis and properties of pure and intergrown CHA/PHI zeolites from inorganic multi-cation colloidal suspensions Pure and intergrown CHA/PHI nanocrystalline zeolites are synthesised using multiple inorganic cations as structure directing agents only, whereby the amount of each zeolite phase can be tuned. Their CO 2 and N 2 adsorption properties are explored. Colloid ; Chemistry ; Materials science ; Chemical engineering ; Nuclear chemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Advanced Battery Materials and Technologies
Authors: Fuyong Wu | Long Chen | Yu Mei | Zhao Liang | Lu Jiang | Tianzhu Shi | Ju Guo | Huayan Zheng | Ruixiao Wang | Mingrui Liao
Source: Molecules (article, 2025-06-30)
Field: Chemistry — Spectroscopy

Triazine Calixarene as a Dual-Channel Chemosensor for the Reversible Detection of Cu2+ and I− Ions via Water Content Modulation Rationally designing and synthesizing chemosensors capable of simultaneously detecting both anions and cations via water content modulation is challenging. In this study, we synthesized and characterized a novel triazine calixarene derivative-based iodide and copper ion-selective fluorescent "turn-off" sensor. This dual-channeled fluorescent probe is able to recognize Cu<sup>2+</sup> and I<sup>-</sup> ions simultaneously in aqueous systems. The fluorescent sensor <b>s4</b> was synthesized by displacement reaction of acridine with 1, 3-bis (dichloro-mono-triazinoxy) benzene in acetonitrile. Mass spectrometry (MS), UV-vis, and fluorescence spectra were acquired to characterize the fluorescence response of <b>s4</b> to different cations and anions, while infrared (IR) spectroscopy and isothermal titration calorimetry (ITC) were employed to study the underlying selectivity mechanism of <b>s4</b> to Cu<sup>2+</sup> and I<sup>-</sup>. In detail, <b>s4</b> displayed extremely high sensitivity to Cu<sup>2+</sup> with over 80% fluorescence decrement caused by the paramagnetic nature of Cu<sup>2+</sup> in the aqueous media. The reversible fluorescence response to Cu<sup>2+</sup> and the responses to Cu<sup>2+</sup> in the solution of other potential interferent cations, such as Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Ca<sup>2+</sup>, Cd<sup>2+</sup>, Zn<sup>2+</sup>, Sr<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup> were also investigated. Probe <b>s4</b> also exhibited very good fluorescence selectivity to iodide ions under various anion (F<sup>-</sup>, Cl<sup>-</sup>, Br<sup>-</sup>, NO<sub>3</sub><sup>-</sup>, HSO<sub>4</sub><sup>-</sup>, ClO<sub>4</sub><sup>-</sup>, PF<sub>6</sub><sup>-</sup>, AcO<sup>-</sup>, H<sub>2</sub>PO<sub>4</sub><sup>-</sup>) interferences. In addition to the fluorescent response to I<sup>-</sup>, <b>s4</b> showed a highly selective naked-eye-detectable color change from colorless to yellow with the other tested anions. Chemistry ; Fluorescence ; Iodide ; Aqueous solution ; Selectivity ; Titration ; Naked eye ; Photochemistry ; Fluorescence spectroscopy ; Qualitative inorganic analysis ; Inorganic chemistry ; Detection limit ; Organic chemistry ; Chromatography Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Ricardo D. Páez-López | Miguel Á. Gómez-Soto | H. Hernández | Alejandro Solano-Peralta | Miguel Castro | Peter M. H. Kroneck | Martha E. Sosa‐Torres
Source: Inorganics (article, 2025-01-15)
Field: Chemistry — Inorganic Chemistry

Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study Hydrogenation and dehydrogenation reactions are fundamental in chemistry and essential for all living organisms. We employ density functional theory (DFT) to understand the reaction mechanism of the oxidative dehydrogenation (ODH) of the pyridyl-amine complex [FeIIIL3]3+ (L3, 1,9-bis(2′-pyridyl)-5-[(ethoxy-2″-pyridyl)methyl]-2,5,8-triazanonane) to the mono-imine complex [FeIIL4]2+ (L4, 1,9-bis(2′-pyridyl)-5-[(ethoxy-2″-pyridyl)methyl]-2,5,8-triazanon-1-ene) in the presence of dioxygen. The nitrogen radical [FeIIL3N8•]2+, formed by deprotonation of [FeIIIL3]3+, plays a crucial role in the reaction mechanism derived from kinetic studies. O2 acts as an oxidant and is converted to H2O. Experiments with the deuterated ligand L3 reveal a primary C-H kinetic isotope effect, kCH/kCD = 2.30, suggesting C-H bond cleavage as the rate-determining step. The DFT calculations show that (i) 3O2 abstracts a hydrogen atom from the α-pyridine aliphatic C-H moiety, introducing a double bond regio-selectively at the C7N8 position, via the hydrogen atom transfer (HAT) mechanism, (ii) O2 does not coordinate to the iron center to generate a high-valent Fe oxo species observed in enzymes and biomimetic complexes, and (iii) the experimental activation parameters (ΔH≠ = 20.38 kcal mol−1, ΔS≠ = −0.018 kcal mol−1 K−1) fall within in the range of values reported for HAT reactions and align well with the computational results for the activated complex [FeIIL3N8•]2+···3O2. Dehydrogenation ; Oxidative phosphorylation ; Chemistry ; Photochemistry ; Catalysis ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Biochemistry Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Xun Gong | Yuming Tu | Zitang Wei | Michelle Quien | Cody L. Ritt | Michael S. Strano
Source: ChemRxiv (preprint, 2025-07-21)
Field: Materials Science — Polymers and Plastics

Quantitative Analysis of 2D Polyaramid (2DPA-1) Nanoplatelets and Nanofilms using Transmission Electron Microscopy Two-dimensional (2D) polyaramids with covalent in-plane extension of amide bonds offer the mechanical strength of inorganic 2D materials like graphene while retaining the solution phase synthesis of organic polymers. However, their efficient characterization remains an active area of research. Herein, we examine the 2D polyaramid 2DPA-1 synthesized via solution-phase polycondensation of melamine and a tri-functional acyl chloride. Using transmission electron microscopy, we identify and characterize thick and thin disks with diameters ranging from 0.2 to 16 nm with a median of 7.72 nm, with a mean diameter of 7.73 nm consistent with H-NMR trajectory analysis. We developed computational tools for quantitative image analysis, measuring disk diameter, circularity, and electron beam extinction. Extinction values and high circularity support the presence of thin, well-defined nanodisks. Imaging of spin-coated nanofilms shows layer stacking with 0.37 nm spacing, consistent with observations from electron diffraction. Orthogonal imaging shows distinctly quantized electronic extinction similar to graphene. These findings establish a benchmark for 2D polyaramid imaging and introduce tools for extracting morphological properties. Transmission electron microscopy ; Materials science ; Nanotechnology ; Transmission (telecommunications) ; Electron microscope ; Optics ; Physics ; Computer science ; Telecommunications Conducting polymers and applications
Authors: Wengang Huang | Wen‐Long Xue | Peng Chen | Zhiliang Wang | Rijia Lin | Shuke Zhao | Shuwen Yu | Yue‐Lei Chen | Xiangyi Zha | Dominique Appadoo | Tian Tian | Vicki Chen | Sebastian Henke | Anthony K. Cheetham | Lianzhou Wang | Jingwei Hou
Source: Angewandte Chemie International Edition (article, 2025-06-05)
Field: Chemistry — Inorganic Chemistry

Engineering a Meltable MOF to Tune Liquid Transition and Promote Coenzyme Regeneration Modulating the liquid phase of metal-organic frameworks (MOFs) presents new opportunities for functionalizing glassy MOFs, expanding the fundamental science and practical application for this emerging family of materials. Herein, we report the fabrication of a bimetallic glassy MOF via a liquid-liquid transition process. This is achieved by introducing a robust Schiff base-cobalt functional group into Zn-ZIF-62, which attracts negatively charged imidazolate ligands, facilitating low-temperature melting. This ultimately leads to the formation of a bimetallic glassy MOF (Co/Zn-a<sub>g</sub>ZIF-62-ipy) upon melt-quenching. The material features an exceptionally high glass-forming capability, uniformly distributed bimetallic ions, and a markedly enhanced visible light photogeneration efficiency of enzymatically active nicotinamide adenine dinucleotide (NADH) when compared with Co-doped ZIF-62 glass. These findings offer novel insights into modulating the liquid phase of an MOF to develop functional glassy MOF photocatalysts for coenzyme NADH regeneration and other advanced applications. Regeneration (biology) ; Chemistry ; Chemical engineering ; Nanotechnology ; Materials science ; Engineering ; Cell biology ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Sulfur Compounds in Biology ; Catalytic Processes in Materials Science
Authors: Alexandre Le Coz | Louis Cornet | Guillaume Durand | Romane Henry-Bauer | Manon Even | Marine Poitou | François Cheviré | Yan Suffren | Odile Merdrignac‐Conanec
Source: Journal of Luminescence (article, 2025-03-15)
Field: Materials Science — Materials Chemistry

Energy transfer phenomena in Er3+, Yb3+, Tm3+ tri-doped lanthanum oxysulfide phosphors Lanthanum oxysulfide (La 2 O 2 S) was investigated as an effective doping matrix for the development of Er 3+ , Yb 3+ , Tm 3+ tri-doped phosphors emitting white light. The powders were prepared by combustion synthesis and subsequently post-sulfurized under H 2 S/N 2 . They were characterized using Powder X-Ray Diffraction, Fourier-Transform Infrared Spectroscopy, Scanning Electron Microscopy and thermogravimetric analysis to assess their purity, morphology and thermal stability. The excitation, down-conversion and up-conversion properties of the phosphors were then studied using UV/Visible/NIR and fluorescence spectroscopy. Although white emission was not achieved with the studied compositions, a mechanism for up-conversion energy transfer in the tri-doped samples is proposed. • Energy transfer phenomena in Er 3+ , Yb 3+ , Tm 3+ tri doped lanthanum oxysulfide phosphors. • Synthesis of high-purity, well crystalized and nanometric La 2 O 2 S tri-doped powders. • Complete study of up- and down-conversion properties of La 2 O 2 S phosphors. • Up-conversion mechanism proposition of tri-doped La 2 O 2 S phosphors. Phosphor ; Lanthanum ; Doping ; Energy transfer ; Chemistry ; Thulium ; Materials science ; Inorganic chemistry ; Optoelectronics ; Chemical physics Luminescence Properties of Advanced Materials ; Optical properties and cooling technologies in crystalline materials ; Perovskite Materials and Applications
Authors: Katarina M. Antić | Maja D. Marković | Vesna V. Panić | Pavle Spasojević | Bojana Balanč | M. Spasojević | Sanja I. Savić
Source: Gels (article, 2025-10-18)
Field: Materials Science — Biomaterials

Sustainable Poly (Methacrylic Acid)/Nanocellulose Hydrogel for Controlled Simultaneous Release of Active Substances for Skin Protection Hydrogels based on poly (methacrylic acid), carboxymethyl cellulose, and nanocellulose fibers were successfully synthesized, characterized, and tested as topical carriers for the controlled release of hydrophobic resveratrol and hydrophilic acetyl glucosamine, active substances used in skin protection. Carrier composition was confirmed by Fourier-transform infrared spectroscopy (FTIR). Scanning electron microscopy (SEM) revealed the pore size variations with alterations in the neutralization degree of methacrylic acid and changes in the pore-wall roughness caused by different mass fractions of nanocellulose. The neutralization degree of methacrylic acid had a substantial impact on the swelling behaviour, while only a slight change in swelling was caused by various contents of nanocellulose in hydrogels. Mechanical properties of the hydrogels accessed by compressive strength measurement at various percentages of strain were improved by the addition of nanocellulose. Hydrogels containing 0.5% nanocellulose achieved the highest compressive strength. The neutralization of methacrylic acid reduced the mechanical properties. Hydrogels with optimal properties showed outstanding potential in encapsulation, and controlled the simultaneous release of resveratrol and N-acetyl glucosamine. The different nature of the active compounds, however, affected the release kinetics and mechanism, as confirmed by the Korsmeyer-Peppas model. Self-healing hydrogels ; Swelling ; Methacrylic acid ; Nanocellulose ; Neutralization ; Poly(methacrylic acid) ; Compressive strength ; Controlled release Electrospun Nanofibers in Biomedical Applications ; Advanced Cellulose Research Studies ; Advanced Sensor and Energy Harvesting Materials
Authors: Adam H. Khan | Muhammad Ehtisham Khan | Shahid Khan | Hira Fatima | Majidah Rasheed | H. Malik | Badar Minhas | Ayaz Ali Memon | Muhammad Atiq Ur Rehman | Khalid Hussain Thebo | Ahmed Nadeem
Source: Advanced Composites and Hybrid Materials (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

Biopolymer-based reduced graphene oxide/functionalized CNTs with high separation efficiency: experimental investigation through density functional theory Herein, we demonstrate a new design approach combining theoretical and practical frameworks in the development of biopolymer (chitosan)-based reduced graphene oxide (rGO) membranes with embedded functionalized carbon nanotubes (CNTs) via polymeric phase transformation. The crosslinked, highly porous biopolymer structure provides structural integrity to embed rGO laminates and CNTs, enabling them to have an ultra-water permeability of 9071.9 L m−2 h−1 bar−1 (1000-fold higher than GO) with a rejection of up to 99% for methylene blue, methyl orange, rhodamine B, and bromocresol green dyes. Further, the selectivity increased with the curing times of membranes, which negatively affected the permeability. The SEM image processing technique elucidated that the as-prepared composite membrane showed 300% higher surface porosity and pore sphericity compared to that of the conventional GO membranes. Additionally, we conducted density functional theory (DFT) adsorption and sorption analysis to examine the impact of individual constituents on the membrane's properties. Furthermore, the structural stability of GO has been improved to overcome several problems related to microstructural instability, low surface porosity, and erosion under crossflow conditions, which limits its application in membrane fabrication. We believe this study provides a novel method for designing and developing separation membranes. Membrane ; Graphene ; Carbon nanotube ; Adsorption ; Porosity ; Density functional theory ; Composite number ; Biopolymer ; Oxide Graphene research and applications ; Graphene and Nanomaterials Applications ; Membrane Separation Technologies