jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hamza Keddar | Karima Oussadi | Asmaa Benettayeb | Boumediene Haddou | Basant Lal | Ahmad Hosseini‐Bandegharaei
Source: Applied Organometallic Chemistry (article, 2026-02-03)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of Palladacycles Complexes Containing Halide and Iminophosphorane Ligands ABSTRACT This study presents an efficient synthesis and comprehensive characterization of novel organopalladium complexes bearing halide ligands. The synthetic route involves a multistep process beginning with the preparation of diazides, achieved through the sequential formation of diazonium salts in situ from diamines via sodium nitrite treatment, followed by azide incorporation. Given the inherent instability and tendency of azide compounds towards spontaneous decomposition at elevated temperatures, these reactions were rigorously carried out in an ice bath to maintain temperatures below 5°C, thereby ensuring reaction control and safety. Subsequent treatment of the amine azide intermediate with sodium azide and triethylamine, followed by reaction with tris ( para ‐methoxyphenyl)phosphine [P(p‐MeO‐C 6 H 5 ) 3 ], afforded iminophosphorane ligands in high yield. These ligands were then subjected to coordination with palladium(II) acetate in toluene, leading to the formation of dinuclear palladacycle complexes as air‐stable solids. These complexes exhibit remarkable stability and were thoroughly characterized by various spectroscopic techniques. Additionally, the acetate‐bridged palladacycles were successfully transformed into halide‐bridged analogues by treatment with aqueous sodium chloride or sodium bromide in dichloromethane, yielding chloride‐ and bromide‐bridged palladacycle complexes, respectively. These halide‐bridged species maintain robust air stability, demonstrating the versatility and tunability of the palladacycle framework. This work contributes valuable insights into the controlled synthesis of palladium complexes with tailored ligand environments, enhancing their potential utility in catalysis and organometallic chemistry. Sodium azide ; Azide ; Halide ; Ligand (biochemistry) ; Catalysis ; Bromide ; Sodium acetate ; Reactivity (psychology) ; Aqueous solution Catalytic Cross-Coupling Reactions ; Click Chemistry and Applications ; Catalytic C–H Functionalization Methods
Authors: Eito Moriya | Kei Muto | Junichiro Yamaguchi
Source: Chemistry - An Asian Journal (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Nickel‐Catalyzed <i>cine</i> ‐Substitution Toward Carbonyl Dance Catalytic transformations that enable the positional exchange of functional groups provide powerful tools for the structural diversification of organic molecules. Herein, we report a nickel-catalyzed cine-substitution that achieves 1,2-carbonyl translocation (carbonyl dance) from tetralone derivatives. Under the optimized conditions using Ni(dcype)(CO)<sub>2</sub> and K<sub>3</sub>PO<sub>4</sub>, a variety of amines underwent selective cine-substitution to afford the corresponding enamines, which could be readily hydrolyzed to give β-tetralones bearing translocated carbonyl groups. This reaction proceeds in high yields with excellent regioselectivity and tolerates various heteroatom nucleophiles, including secondary anilines, phenoxazine, and a sterically hindered alcohol. Moreover, a one-pot protocol starting from tetralone was established, enabling sequential pivalate formation, cine-substitution, and hydrolysis or oxidation to provide either the β-tetralone or tertiary amine with a naphthyl substituent, although a solvent-removal step is required during the sequence. This study demonstrates a new catalytic platform for functional group transposition, expanding the scope of carbonyl migration chemistry via nickel-catalyzed cine-substitution. Regioselectivity ; Catalysis ; Hydrolysis ; Carbonyl group ; Amine gas treating ; Heteroatom ; Organic synthesis Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Fan Min | Jiaming Zhu | Ding Wei | Wenting Zhou | Deqi Wang | Cécile A. Dreiss | Zonglin Chu
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2026-02-10)
Field: Chemistry — Organic Chemistry

Facile and green synthesis of piperazine-based amido-amine surfactants: Enabling dual mode pH-switchable and multi-stimuli-responsive self-assembly Pulmonary surfactant ; Piperazine ; Moiety ; Rheology ; Yield (engineering) ; Viscosity ; Characterization (materials science) Surfactants and Colloidal Systems ; Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications
Authors: A. İsmail Özkan | Uğur Işık | Deniz Canbolat | Mesut Namlı
Source: Artvin Çoruh Üniversitesi Orman Fakültesi Dergisi (article, 2026-02-28)
Field: Materials Science — Materials Chemistry

Antioxidant and Antimicrobial Effects of Green-Synthesized Nanoparticles Using Several Plants Wastewater This study was aimed to green synthesise of iron, zinc and copper nanoparticles using wastewater from steam distillation of Helichrysum arenarium plant and needles of Pinus sylvestris and Picea orientalis. SEM, EDX, and UV-Vis were used for the characterization of green-synthesized nanoparticles. Pseudomonas aeruginosa, Staphylococcus aureus and Candida albicans strains were used to assess antimicrobial activity. Antioxidant activity was tested using DPPH free radical scavenging method. Green-synthesized nanoparticles from steam distillation wastewater of P. orientalis were found to have sizes ranging from 322-366 nm for FeNPs, 650-950 nm for ZnNPs, and 460-560 nm for CuNPs. EDX analysis showed that FeNPs contained 5.68% iron, ZnNPs contained 0.43% zinc, and CuNPs contained 0.82% copper. Two distinct peaks between 280 and 300 nm were observed in the UV-Vis spectra of the Fe, Zn and Cu nanoparticles. In this study, no antimicrobial activity was observed for FeNPs, ZnNPs, and CuNPs. However, the scavenging percentages of free radicals were found to be 36.48%, 62.40% and 57.88% respectively. As a result, FeNPs, ZnNPs, or CuNPs were produced using green synthesis methods with plant wastewater from steam distillation, and the nanoparticles exhibited effective antioxidant properties. The results demonstrate that plant wastewater produced by steam distillation has significant potential for nanoparticle production, as well as plant extracts. This study is important as it shows that plant wastewater, classified as waste and generated by the steam distillation process, can contribute to the production of nanoparticles with antioxidant effects. Steam distillation ; Antimicrobial ; DPPH ; Wastewater ; Antioxidant ; Distillation Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials ; Adsorption and biosorption for pollutant removal
Authors: Ryan Harbit | Luiz Paulo Melchior de Oliveira Leão | Serhii V. Korobko | Svitlana Sotnik | Dmytro M. Volochnyuk | Serhiy V. Ryabukhin | Joel M. Smith
Source: ChemRxiv (article, 2026-04-03)
Field: Chemistry — Organic Chemistry

SuzukiMe: A Tactically Mild Methylation Reagent A mild, efficient, and practical method for the methylation of aryl bromides and triflates utilizing activated boronate nucleophiles is described. The mildness of this cross-coupling reaction relies on the unique utilization of a preactivated, but stable mixed lithium dialkyl boronate salt that displays high reactivity and selectivity in B-alkyl Suzuki coupling events. The reaction requires no exogenous hydroxide or alkoxide base, rendering it tolerant of substrates that would typically undergo degradation under canonical Suzuki alkylation events. Amidst a broad scope that includes the late-stage methylation of natural products and drug scaffolds, this reaction also improves upon tactically similar Suzuki alkylations that suffer from low yields and/or conversion. In addition, applications in isotopic labeling were explored along with a high-throughput substrate screening assay that further unveils the breadth of this transformation, demonstrating the immense potential for these unique nucleophiles in programmatic cross-coupling. Reagent ; Nucleophile ; Alkylation ; Aryl ; Suzuki reaction ; Methylation ; Phenylboronic acid ; Reactivity (psychology) Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods
Authors: Nayan Saha | Jorge Escorihuela | Shana Chandran | Mrinal K Bera | Burkhard König
Source: ChemRxiv (article, 2026-02-16)
Field: Chemistry — Organic Chemistry

Divergent [3+2] Photocycloadditions of Nitrones to Isoxazolines and Oxa-Aza-Bicycloheptanes: Controlling Entry and Exit from Flatland Three-dimensional, conformationally rigid molecular architectures are increasingly valued in chemical biology, and drug discovery, yet their syntheses often rely on step-intensive or metal-mediated methods.Herein, we report a metal-free, redox-neutral photocatalytic approach that enables divergent [3+2] cycloadditions of nitrones under mild conditions.Visible-light excitation of an acridinium photocatalyst promotes cycloaddition of nitrones with alkynes to furnish densely substituted 4-isoxazolines, prototypical "Flatland" heterocycles, while engagement of bicyclo[1.1.0]butanestrigger rapid skeletal reorganization to deliver oxa-aza-bicycloheptanes that escape Flatland into three-dimensional chemical space.Both product classes are challenging to access using conventional thermal or metalcatalyzed methods.The transformation tolerates a wide range of functional groups and provides access to bioisosterically relevant motifs.Mechanistic investigations, in correlation with density functional theory calculations, support a unified photocatalytic manifold and clarify the origin of the divergent reactivity, thereby providing a platform for various downstream transformations. Yield (engineering) ; Component (thermodynamics) ; Homogeneous ; Cycloaddition ; Product (mathematics) Radical Photochemical Reactions ; Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis
Authors: Cuicui Wang | Jinhua Wang | Yixue Zhang | Azura A. Rashid | Say Kee Ong
Source: Molbank (article, 2026-03-05)
Field: Chemistry — Inorganic Chemistry

Synthesis, Crystal Structure, and Properties of a Dinuclear Zinc(II) Complex Featuring a Bromo-Functionalized Semicarbazone Schiff Base Ligand This study investigates the rational design of a dinuclear zinc(II) coordination polymer, (C36H34Br2N8O4S2Zn2), to explore how halogen substitution and ligand choice modulate structural architecture, contributing to the development of functional coordination polymers with tailored properties. The complex was synthesized from a bromo-substituted semicarbazone Schiff base ligand (L1) and a rigid bipyridine linker (L2) under solvothermal conditions, and its structure was elucidated using single-crystal X-ray diffraction (SCXRD), complemented by characterization via powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), and infrared (IR) spectroscopy. Crystallographic analysis reveals that the complex crystallizes in the triclinic space group P-1, forming discrete dinuclear units where each Zn(II) center adopts a distorted square–pyramidal geometry; these units are extended into one-dimensional chains by bridging L2 ligands and further assembled into a three-dimensional supramolecular network through hydrogen-bonding interactions. PXRD confirms the high phase purity of the bulk material, TGA indicates notable thermal stability up to 130 °C, and IR spectroscopy validates the coordination modes and hydrogen-bonding network. This work elucidates the critical role of the bromo substituent and rigid ancillary ligands in modulating the solid-state structure of the zinc(II) complex. The revealed structure-directing principles provide a valuable reference for the rational design of functional coordination polymers. Triclinic crystal system ; Schiff base ; Supramolecular chemistry ; Ligand (biochemistry) ; Thermogravimetric analysis ; Crystal structure ; Powder diffraction ; Substituent ; Infrared spectroscopy Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Hilary Kouawa Fokam | Aleksandra Smolska | Jonathan Quinson
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

NaBH <sub>4</sub> -mediated syntheses of colloidal gold nanocatalysts in water: are additives really needed? Only water, HAuCl 4 and NaBH 4 are needed to obtain size-controlled, stable and catalytically active nanoparticles. Nanomaterial-based catalyst ; Catalysis ; Colloidal gold ; Colloid ; Colloidal particle ; Nanoparticle Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Nanoporous metals and alloys
Source: Global NEST Journal (article, 2026-02-09)
Field: Materials Science — Materials Chemistry

A Review of Nanomaterials as Adsorbents for Organic-Rich Effluent Treatment and Its Life Cycle Assessment &lt;p&gt;The treatment of organic-rich effluents poses significant challenges in wastewater management due to the complex nature of contaminants and the limitations of conventional treatment methods. This review explores the potential of nanomaterials as advanced adsorbents for the remediation of organic pollutants, highlighting their unique physicochemical properties such as high surface area, tunable porosity, and reactivity. Carbon-based nanomaterials, including carbon nanotubes (CNTs) and graphene, along with metal-organic frameworks (MOFs) and layered double hydroxides (LDHs), demonstrate superior adsorption capacities and stability, making them suitable for diverse effluent compositions. However, despite their promising performance in laboratory settings, challenges such as high production costs, material stability, and scalability hinder their widespread industrial application. This review also identifies key future directions, including technological advancements, scaling up and commercialization strategies, and interdisciplinary research to bridge existing knowledge gaps. By addressing these challenges through innovative research and development, nanomaterials have the potential to significantly enhance the efficiency and sustainability of wastewater treatment processes, contributing to global environmental remediation efforts.&lt;/p&gt; Environmental remediation ; Effluent ; Commercialization ; Sustainability ; Sewage treatment ; Life-cycle assessment ; Adsorption Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Fluoride Effects and Removal
Authors: Craig M. Anderson | Matthew W. Greenberg | Christopher N. LaFratta | Monika Dziubelski | Zainab Aleem | Benett B. Hathaway | Joseph M. Tanski
Source: ACS Omega (article, 2026-03-03)
Field: Chemistry — Organic Chemistry

Cyclometalated Platinum Compounds from Competing C–H/C–X Bond Activation Pathways X-C^N^N (X = Br, Cl) ligands were reacted with [Pt<sub>2</sub>Me<sub>4</sub>(μ-SMe<sub>2</sub>)<sub>2</sub>], <b>1</b>, resulting in a six-coordinate cyclometalated platinum-(IV) compound containing an anionic C^N^N ligand when X = Br and both a platinum-(IV) and a platinum-(II) product when X = Cl. The platinum-(II) species was formed by C-H activation, followed by reductive elimination of methane. The platinum compounds were characterized by multinuclear NMR spectroscopy and single-crystal X-ray diffraction (SCXRD). Photophysical properties were explored by using UV/vis, emission, and transient absorption (TA) spectroscopies. DFT and TDDFT calculations were performed to examine the competition between C-H activation and C-X oxidative addition and compared to experimental results. Platinum ; Time-dependent density functional theory ; Oxidative addition ; Ligand (biochemistry) ; Reductive elimination ; Density functional theory ; Absorption spectroscopy Catalytic C–H Functionalization Methods ; Organometallic Complex Synthesis and Catalysis ; Coordination Chemistry and Organometallics
Authors: Dushani Kanchana | Lauren Geurds | Aaron Micallef | Bryan T. Tuten | Kai Mundsinger | Christopher Barner-Kowollik
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Wavelength-resolved heterodimer [2 + 2] photocycloadditions for reversible surface grafting We report the first wavelength-dependent quantum yields of a [2 + 2] photocycloaddition generating the heterodimers of 7-hydroxycoumarin (7HCou) and styrene <i>via</i> a photochemical action plot. The wavelength-dependent heterodimer quantum yields are quantified at a constant number of photons at each wavelength between 310 and 370 nm. The resulting wavelength-dependent quantum yields demonstrate that the heterodimer is most efficiently generated at 345 nm, red-shifted by close to 25 nm compared to the absorption maximum of 7HCou at 320 nm. We subsequently translate these findings to photochemical surface functionalization by exploiting heterodimer formation between a surface bound coumarin derivative and <i>para</i>-styrene perfluoroalkyl ether (StyPFA) on surfaces under 345 nm irradiation to reversibly modulate surface hydrophobicity. The reversibility of the surface heterodimerization is demonstrated by removing StyPFA under UVC irradiation, and re-functionalization on the same surface. Functional heterodimer formation and the reversibility of the reaction on surface are followed <i>via</i> surface-sensitive X-ray photoelectron spectroscopy (XPS) and contact angle measurements. We subsequently apply our photochemical surface functionalization strategy to a dual cure photoresin based on a polyurethane-acrylate interpenetrating network, without deterioration of its mechanical properties, thereby confirming the feasibility of a photocycloaddition-based functionalization strategy for photoresins. Surface modification ; Quantum yield ; Ether ; Grafting ; X-ray photoelectron spectroscopy ; Derivative (finance) ; Absorption (acoustics) Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications ; Radical Photochemical Reactions
Authors: Margot Paco‐Chipana | Aleksey E. Kuznetsov | Alvaro Muñoz‐Castro
Source: Advanced Theory and Simulations (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Evaluation of Planar‐ and Bowl‐Shaped Metallophosphaporphyrins. Inclusion of Steric Effects in P4‐Metalloporphyrins Counterparts ABSTRACT Corannulene, C 20 H 10 , experience a bowl‐to‐bowl inversion through planar conformation. The replacement of the N4‐kernel in metalloporphyrins (MN4) to P4, leading to metallophosphaporphyrins (MP4), introduces steric effects resulting a bowl‐like MP4 counterpart. Here, we explore the driving terms in determining the bowl‐shape in the first transition metal series from Sc to Zn (MP4), by using Density Functional Theory (DFT) methods, and the related variation of the particular π ‐hole and UV–vis characteristics in relation to parent metalloporphyrins. Our results reveal that the variation of flat to bowl structure for the MP4 series for the Sc─Mn metals, is driven mainly by the release in the Pauli repulsion, whereas for the Fe─Zn, is provided by the main contribution from the electrostatic stabilization achieved in the bowl‐like MP4 structure. Particularly for NiP4 and CoP4, a bowl‐to‐bowl inversion is expected to be favorable. The π ‐hole capabilities are largely enhanced in the bowl MP4 structure for Sc, Ti, V, Cr, and Mn, in comparison to their MP4 parents. In contrast, for the related CoP4, NiP4, CuP4, and ZnP4, species denote a more electron‐rich π ‐hole site. These observations denote that the use of a more sterically demanding P4‐coordination site serves as a plausible design strategy to expand the characteristics of metalloporphyrins. Steric effects ; Pauli exclusion principle ; Series (stratigraphy) ; Inversion (geology) ; Density functional theory ; SN2 reaction Porphyrin and Phthalocyanine Chemistry ; Molecular Junctions and Nanostructures ; Surface Chemistry and Catalysis
Authors: Ji Luo | Feiying Yin | Yuan Liang | Yuting Ye | Shihui Xiao | Jianfeng Guo | Jianhui Xiang | Guanhua Li | Xia Yang | Jiejia Deng | Junxu Yang | Zhengtian Li | Jinmin Zhao | Li Zheng | Kelong Fan | Jingping Zhong
Source: Advanced Materials (article, 2026-02-18)
Field: Materials Science — Materials Chemistry

Engineering Asymmetric and Highly Exposed Fe Single‐Atom Nanozymes for siMMP13 Delivery and Ferroptosis Inhibition in Osteoarthritis Therapy Ferroptosis, driven by redox imbalance, plays a critical role in osteoarthritis (OA) progression. Although antioxidant nanozymes hold therapeutic potential, designing highly efficient and targeted systems to inhibit ferroptosis remains challenging. Here, we developed a 2D nitrogen-doped graphene-like nanomesh (NGM) loaded with asymmetric and highly exposed Fe single atoms, carried with the cartilage-targeting WYRGRL peptide and siRNA (siMMP13) to form Fe SAzymes (si-FeSA/NGM-W) as ferroptosis inhibitors to alleviate OA. By mixed molten salt and Zn removal, exfoliating Zn-ZIF into an ultrathin 2D hierarchical porous NGM with topological defects and hierarchical structure, we created a scaffold for anchoring asymmetric and highly exposed Fe single atoms. The abundant Fe-N<sub>4</sub>-Cl coordination active sites then introduce strain and defects, which facilitate electron transfer, enhance radical adsorption, and lower reaction barriers, thereby augmenting multi-enzyme (SOD/CAT/GPx) activities. This enables the functionalized si-FeSA/NGM-W to target cartilage, where it inhibits ferroptosis by downregulating MMP13, upregulating GPX4, restoring mitochondrial function, and modulating inflammation, ultimately achieving targeted OA therapy. Mechanistically, this process involves suppression of the IL-17 pathway and enhancement of glutathione metabolism. This work presents a targeted nanozyme platform for precise OA therapy via ferroptosis inhibition. Osteoarthritis ; Aggregation-induced emission ; Peptide ; Redox ; Oxidative stress ; Protocell ; Process (computing) Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Ferroptosis and cancer prognosis