jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qi Liu | Mengyu Liu | Bo-Wen Xiao | Y.‐J. XIA | Yongqi Tian | Wenfeng Wang | Liuhui Xu | Hong Yan
Source: Asian Journal of Organic Chemistry (article, 2025-06-14)
Field: Chemistry — Organic Chemistry

Base‐Metal‐Catalyzed Oxidative Cross‐Couplings Between 2‐Naphthols and Phenols or Arylamines Abstract An unprecedented base‐metal‐catalyzed oxidative cross‐coupling between 2‐naphthols and phenols or arylamines has been described in this report. Acetic acid and 2,2,6,6‐tetramethylpiperidine‐1‐oxyl (TEMPO) are the crucial oxidative system that promotes the transformation under aerobic conditions with the assistance of base‐metal salts. While ferrous sulfate was the optimal catalyst in the oxidative coupling of 2‐naphthols and phenols to produce 4‐aryloxynaphthalene‐1,2‐diones, cuprous iodide catalyst is utilized to synthesize (arylimino)naphthalen‐1(4 H )‐ones from 2‐naphthols and arylamines. Employing this protocol, molecule skeletons similar to tanshinones, 2‐(2‐carboxyvinyl)benzoic acid and neo‐tanshinlactone can be accessed thus highlighting its potential use in organic synthesis and drug discovery. Chemistry ; Phenols ; Catalysis ; Oxidative phosphorylation ; Metal ; Base (topology) ; Organic chemistry ; Combinatorial chemistry ; Biochemistry Axial and Atropisomeric Chirality Synthesis ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Ammar Alabdullatif | Sarah Ameen Almofty | Gazali Tanimu | Hatim Dafalla | Fatimah Alahmari | B. Rabindran Jermy
Source: Pharmaceuticals (article, 2025-09-08)
Field: Materials Science — Biomaterials

Tribulus terrestris-Mediated ZnO/Ag-Halloysite Nanohybrids for Targeted Cisplatin and Carboplatin Delivery in Cervical Cancer Treatment <b>Background/Objectives:</b> Cervical cancer remains a major health challenge, especially in low-resource regions with limited diagnostic and advanced treatment options. Nanotechnology-based strategies offer promising alternatives to conventional chemotherapy by reducing systemic toxicity and enabling site-specific delivery. <b>Methods:</b> In this study, halloysite (Hall) was functionalized with green-synthesized 2 wt% zinc oxide (GZn) and silver (GAg) nanoparticles (NPs) using <i>Tribulus terrestris</i> extract (25 mM) to enhance cisplatin (Cp) and carboplatin (Cbpt) delivery for targeted cervical cancer therapy. <b>Results:</b> Structural and morphological analyses confirmed the successful integration of GZn and GAg NPs into the Hall without compromising its tubular integrity. Cp or Cbpt adsorption studies with varying times (0.15-12 h), as well as drug/Hall ratios (10-50) and pH levels (5; 6.6; 7.4; 9.0; and 10.5), revealed greater Cp adsorption than Cbpt, attributed to its higher reactivity and affinity toward the Hall surface. pH-responsive release studies biphasic drug release for non-PEGYlated formulations, with Cp (14% with 2 h) and Cbpt (10% with 0.5 h), whereas PEGYlated systems exhibited sustained release under acidic tumor-like conditions, achieving 14% in 72 h for Cp and 4.5% in 72 h for Cbpt. Release kinetics followed either Fickian or non-Fickian diffusion depending on pH and drug type, with the Korsmeyer-Peppas model offering a strong fit (R<sup>2</sup> > 0.85). In vitro assays revealed that Cbpt/GZn-Hall/PEG, Cp/GZn-Hall/PEG, and Cbpt/GAg-Hall/PEG induced dose-dependent cytotoxicity against HeLa while sparing HFF-1 fibroblasts. <b>Conclusions:</b> These findings indicate that green-synthesized nanohybrids are promising carriers for targeted Cp and Cbpt delivery, warranting further in vivo evaluation for cervical cancer therapy. Cisplatin ; Carboplatin ; HeLa ; Cervical cancer ; In vivo ; Cytotoxicity ; Drug delivery ; Chemotherapy ; Drug Clay minerals and soil interactions ; Intraperitoneal and Appendiceal Malignancies ; Therapeutic Uses of Natural Elements
Authors: William Murrell | Pavel M. Usov | Carol Hua | Frederick M. Pfeffer
Source: ChemPlusChem (article, 2025-02-20)
Field: Chemistry — Inorganic Chemistry

Bulky Ligands for Open Channels: Manganese (II) <i>sql</i> MOFs from Pyridyl‐Functionalised [ <i>3</i> ]Polynorbornanes Two, semi-linear, fused [n]polynorbornanes based aliphatic ligands (one a di-Methyl ester L<sub>Me</sub> and the other a di-Ethyl ester L<sub>Et</sub>) have been synthesised and used to form two isoreticular sql MOFs of the formula [Mn(L)<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>]. Crystal structure analysis revealed large pores with a distinct lack of interpenetration with the nets neatly aligned to create extended 1D channels. Of interest, the ester moieties of these ligands orient into the channels highlighting the potential for creating customised, pore functionalised MOFs. Manganese ; Chemistry ; Combinatorial chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Organic and Molecular Conductors Research
Authors: Daniele Poletto | Mauro Marongiu | David Hernández‐Castillo | Rúben R. Ferreira | Martina Crosta | Pradip Kumar Mondal | Leticia González | Davide Bonifazi
Source: Angewandte Chemie International Edition (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

BN/BO Doping of <i>peri</i> ‐Acenoacenes: Modulating Excited States in Trapeziumene Congeners The rational design of polycyclic aromatic hydrocarbons that combine chemical and physical robustness with finely tuned optoelectronic properties remains a key challenge in materials science. As an initial step toward this goal, we report the synthesis and comprehensive characterization of a new class of boron-, nitrogen-, and oxygen-doped peri-acenoacenes, termed (2,5,4)-trapeziumene congeners. Analysis of these systems provides chemical descriptors that could guide the rational tailoring of their properties through peripheral doping. The target trapeziumene congeners were obtained via a sequence of Suzuki-Miyaura and Buchwald-Hartwig couplings, followed by directed borylation, giving both phenylborane and borinic derivatives with diverse peripheral doping sequences. Single-crystal X-ray diffraction revealed planar to slightly twisted backbones, with peripheral heteroatomic motifs that modulate π-conjugation and intermolecular packing. Photophysical studies showed bright fluorescence (Φ<sub>F</sub> up to 0.99), narrow Stokes shifts, and structured phosphorescence at 77 K. Electrochemical analysis demonstrated p-type behavior and a progressive HOMO-LUMO gap widening upon N→O substitution. Theoretical investigations revealed that N→O substitution asymmetrically affects the excited states, blue-shifting fluorescence while red-shifting phosphorescence, through an asymmetric charge stabilization in the S<sub>1</sub> and T<sub>1</sub> excited states. This is accompanied by a progressive widening of the T<sub>1</sub>-T<sub>2</sub> energy gap. Excited state ; Fluorescence ; Intermolecular force ; Phosphorescence ; Doping ; Rational design ; Planar Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Conducting polymers and applications
Authors: Harry Ramanantoanina | Julia Rienmüller | Yannick R. Lohse | Nina Rauwolf | Max Kehry | Cédric Reitz | Emily Reynolds | T. Prüßmann | Bianca Schacherl | Viktoriia A. Saveleva | Ruwini S. K. Ekanayake | Jörg Göttlicher | Bastian Weinert | Wim Klopper | Stefanie Dehnen | Tonya Vitova
Source: Angewandte Chemie International Edition (article, 2025-07-09)
Field: Chemistry — Organic Chemistry

Molecular‐Metallic Binding Characteristics of the Intermetalloid f‐/p‐Block Cluster [(La@In <sub>2</sub> Bi <sub>11</sub> ) <sub>2</sub> Bi <sub>2</sub> ] <sup>6−</sup> Main goals of contemporary research in chemistry are to create new materials with unique properties and to understand the chemical bonding in them, especially between metal atoms in larger structures. The isolation of a single lanthanide atom in a In/Bi cage offers a non-standard bonding situation, which deserves thorough exploration. In this study, the bonding behavior of La, In, and Bi atoms in the ternary cluster [(La@In<sub>2</sub>Bi<sub>11</sub>)<sub>2</sub>Bi<sub>2</sub>]<sup>6-</sup> and the complex [La(C<sub>5</sub>Me<sub>4</sub>H)<sub>3</sub>] used for its synthesis are characterized and compared by applying high energy resolution X-ray spectroscopy and computations. A clearly detectable covalent La(5d)─Bi(6p) interaction, induced in a highly electron-rich environment, is illustrated. The electronic structure of the La atom can be described as having the character of an ion being trapped and bonded in a heterometallic Bi/In cage. The advanced X-ray spectroscopic experimental tools applied here enable comparative studies of binding properties, focusing on different metals within the intermetalloid cluster. These tools can be employed iteratively to support the development of synthetic strategies that aim at tuning bond characteristics at the boundary of covalent and metallic bonding, thereby advancing the chemical and physical properties of novel multinary cluster compounds. The results were corroborated by GW and Bethe-Salpeter-equation (GW-BSE) calculations. Covalent bond ; Cluster (spacecraft) ; Ternary operation ; Lanthanide ; Binding energy ; Chemical bond ; Metal ; Atom (system on chip) ; Crystallography ; Materials science ; Block (permutation group theory) ; Chemical physics ; X-ray photoelectron spectroscopy ; Chemistry ; Nanotechnology ; Atomic physics ; Ion ; Physics ; Computer science Organometallic Complex Synthesis and Catalysis ; Inorganic Chemistry and Materials ; Iron-based superconductors research
Authors: Justus Paul Wesseler | James R. Hemmer | Christoph Weder | José Augusto Berrocal
Source: RSC Mechanochemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Solid-state mechanochemical activation of anthracene–maleimide adducts: the influence of the polymer matrix The repertoire of established mechanophores has been on a steady rise over the last few years, holding the promise of generating materials capable of delivering programmable, beneficial responses upon mechanical stimulation. Maleimide ; Anthracene ; Adduct ; Polymer ; Solid-state ; Matrix (chemical analysis) ; Polymer chemistry ; Materials science ; Chemistry ; Photochemistry ; Polymer science ; Organic chemistry ; Composite material ; Physical chemistry Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Polymer Synthesis and Characterization
Authors: Timofey N. Chmovzh | Alisia V. Tsorieva | Vladislav M. Korshunov | Egor D. Kotov | Darina I. Nasyrova | Mikhail E. Minyaev | N. P. Datskevich | Ilya V. Taydakov | Michaïl N. Elinson | Олег А. Ракитин
Source: Molecules (article, 2025-05-29)
Field: Chemistry — Organic Chemistry

The Effect of the N-Oxide Oxygen Atom on the Crystalline and Photophysical Properties of [1,2,5]Oxadiazolo[3,4-d]pyridazines A series of novel fluorescent donor-acceptor-donor (D-A-D) dyes containing [1,2,5]oxadiazolo[3,4-<i>d</i>]pyridazine and its 1-oxide as electron-withdrawing groups has been synthesized and thoroughly investigated using X-ray diffraction and molecular spectroscopy methods. This study showed that the introduction of <i>N</i>-oxide into the 1,2,5-oxadiazole ring in the acceptor fragment leads to a significant decrease in the luminescence intensity and quantum yield of the dyes. A comprehensive comparison of the photophysical properties of the obtained compounds containing the 1,2,5-oxadiazole ring with the previously studied [1,2,5]thia- and 1,2,5-selenadiazolo[3,4-<i>d</i>]pyridazine analogs showed that the oxygen substitution in the acceptor fragment shifts the phosphorescence maximum from the NIR region of 980-1100 nm to the red region of 690-770 nm. In contrast, for oxygen- and sulfur-containing dyes, purely red fluorescence with a maximum in the spectral range of 620-900 nm is observed. The crystal structures of furoxan-containing <b>3d</b>·½CHCl<sub>3</sub> and furazan-containing <b>4d</b> exhibit a non-planar [1,2,5]oxadiazolo[3,4-<i>d</i>]pyridazine fragment. We have found that short non-covalent interactions of the furoxan system with a lattice chloroform molecule in <b>3d</b> lead to luminescence quenching. Meanwhile, in the <b>4d</b> dye, the intermolecular π-π interactions of pyridazine nitrogen atoms with the <i>N</i>-carbazolyl group of the adjacent molecule should facilitate intermolecular charge transfer (ICT) emission. Thus, the luminescence maxima for these dyes can be tuned across a broad range of 700-1100 nm by varying the number of chalcogen atoms, highlighting the potential for tailoring optical properties in optoelectronic applications. Oxygen atom ; Oxide ; Atom (system on chip) ; Oxygen ; Chemistry ; Materials science ; Crystallography ; Organic chemistry ; Molecule ; Computer science Structural and Chemical Analysis of Organic and Inorganic Compounds ; Chemical Reactions and Mechanisms ; Photochemistry and Electron Transfer Studies
Authors: Qin Liu | Sha Li | G. S. CHEN | Xiaofang Li | Aleksandra Gałązka | Michał J. Białek | Piotr J. Chmielewski
Source: Chemistry - A European Journal (article, 2025-04-16)
Field: Materials Science — Materials Chemistry

Bis(10‐oxacorrole) with Fused Pyridine as a Linker: Synthesis, Structure, and Interaction between the Subunits in the Neutral, Mono‐, and Dicationic States Pyridine-fused bis(oxacorrole)s are obtained by a Hantzsch-type cyclization using arylaldehydes and 3-amino-10-oxacorrole. Spectroscopic characteristics, corroborated by density functional theory (DFT) calculations, indicate aromaticity of the dimer and strong interaction between the subunits. Electrochemical and spectroelectrochemical analyses indicate facile access to cation radicals and dicationic species. The oxidized forms are characterized by electronic and electron spin resonance (ESR) spectroscopies as well as by DFT calculations. Monocations give rise to strong absorption bands in the near infra-red (NIR) region between 1500 and 2500 nm, while dications are characterized by a series of absorptions between 1000 and 2200 nm. ESR and variable temperature (VT) nuclear magnetic resonance (NMR) experiments indicate the presence of singlet-triplet spin equilibria for the solution of the dication. For the dication of bis(oxacorrole) in the singlet ground state, neither aromaticity nor antiaromaticity has been detected by low-temperature <sup>1</sup>H NMR and gauge independent atomic orbital (GIAO) calculations despite delocalization of π-electrons. Dication ; Antiaromaticity ; Chemistry ; Aromaticity ; Delocalized electron ; Singlet state ; Photochemistry ; Pyridine ; Dimer ; Electron paramagnetic resonance ; Diradical ; Radical ion ; Density functional theory ; Unpaired electron ; Crystallography ; Radical ; Computational chemistry ; Molecule ; Ion ; Excited state ; Nuclear magnetic resonance ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Synthesis and Characterization of Pyrroles ; Photochemistry and Electron Transfer Studies
Authors: Nattan Khemsup | Rattanawadee Srioanchan | Jitlada Boonlertsamut | Chiranicha Ninthap | Seyit Burhanettin Halac | Enrico Pisacane | Tim Benter | Chutima Vanichvattanadecha | Varol Intasanta
Source: ACS Omega (article, 2025-08-21)
Field: Materials Science — Biomaterials

Enzyme-Enhanced Selective Physicochemical Transformation of Lignocellulosic Fibers for Green Textiles: A Case Study with Dual-Purpose Pineapple Plant toward Sustainable Agro-Industries Using leaf fibers from pineapple (PALFs) as a model dual-purpose plant, we deliberately explore the effect of bio- and semibiobased treatment using xylanase, cellulase, and a mixture of pectinase and amylase. We assess these treatments for their potential to selectively and precisely remove lignocellulosic components. Additionally, we examine how they modify the relative content of cellulose, hemicellulose, and lignin, as these are key factors affecting the physical appearance, dimensional structures, and mechanical integrity. Pretreatment and post-treatment with alkaline further affect how efficiently the enzymes function toward hemicellulose and lignin elimination. As the degradation yield can be as high as 99 wt %, i.e., overdigestion, for alkaline pretreatment followed by xylanase or cellulase, the chemical analysis by Fourier transform infrared spectroscopy (ATR-FTIR) finds that each treatment selectively removes different lignocellulose compounds (up to over 50% for hemicellulose and lignin) when compared to the normalized amount of cellulose. In addition, disintegration of the microfiber bundles (10-50 μm) in the PALFs upon removal of hemicellulose and lignin into individual fibers of size around 5-8 μm is also detected under scanning electron microscopy (SEM). Even though the mechanical properties and load-bearing capacity of the treated fibers are reduced upon the treatment, optimally treated fibers by diluted xylanase and diluted xylanase + alkaline, with light appearance, soft touch, and a well-defined and debundling structure, are successfully fabricated into yarns under an industrial ring spinning process with as high as 80 wt % PALF content. Despite a change in surface chemistry, the treated PALFs can be naturally dyed by both hot and cold processes with excellent color fastness to washing, perspiration, and light under AATCC TM 61:2013 METHOD 1A. The PALFs after enzyme and alkaline treatment with a thickness of 10-50 mm have high sound absorption capability in the frequency range of 800-6300 Hz. The PALF yarns are successfully woven into plain and patterned fabrics using an industrial loom, illustrating the scalability and practicality of our nature-based solution to valuation of the dual-purpose plant's wastes. Transformation (genetics) ; Dual (grammatical number) ; Fiber ; Business ; Chemistry ; Pulp and paper industry ; Agricultural engineering ; Engineering ; Biochemistry ; Organic chemistry ; Art Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Biofuel production and bioconversion
Authors: Anjan Kumar | Magda H. Abdellattif | Chou-Yi Hsu | Jayanti Makasana | Suhas Ballal | Munther Kadheem | Abhayveer Singh | T. Krithiga | Swati Mishra | Pushpa Negi Bhakuni
Source: Scientific Reports (article, 2025-08-31)
Field: Chemistry — Organic Chemistry

Palladium nanoparticles immobilized in SnFe2O4/SiO2/PM as efficient heterogeneous catalysts for the suzuki cross-coupling reaction This study focuses on the synthesis of a novel magnetic interphase palladium catalyst immobilized on pyromellitic dianhydride (PM)-coated magnetic SnFe<sub>2</sub>O<sub>4</sub> nanoparticles. Such surface functionalization of magnetic particles represents a promising strategy to bridge the gap between heterogeneous and homogeneous catalysis methods. The structure, morphology, and physicochemical properties of these particles were thoroughly examined using various analytical techniques, including FT-IR, SEM, XRD, VSM, ICP, and EDS. The resulting SnFe<sub>2</sub>O<sub>4</sub>/SiO<sub>2</sub>/PM-Pd nanocatalyst exhibited excellent catalytic performance as a recyclable catalyst in Suzuki-Miyaura cross-coupling reactions at room temperature. Additionally, the catalyst demonstrated high reusability, showing minimal palladium leaching and no significant loss in activity across multiple cycles. Palladium ; Suzuki reaction ; Catalysis ; Nanoparticle ; Coupling reaction ; Coupling (piping) ; Chemistry ; Combinatorial chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology ; Engineering ; Composite material Catalytic Cross-Coupling Reactions ; Mesoporous Materials and Catalysis ; Supramolecular Chemistry and Complexes
Authors: Skulrat Pichaiyut | Kamonthip Rittimas | Charoen Nakason
Source: Polymers for Advanced Technologies (article, 2025-04-01)
Field: Materials Science — Polymers and Plastics

Enhanced Mechanical and Thermal Properties of Carbon Black–Reinforced Epoxidized Natural Rubber via Zinc Chloride Coordination Crosslinking ABSTRACT This study investigates the enhanced properties of epoxidized natural rubber (ENR‐50) crosslinked through zinc chloride (ZnCl 2 ) coordination and reinforced with varying carbon black (CB) loadings. Comprehensive analyses, including Fourier transform infrared spectroscopy (FT‐IR), curing characteristics, mechanical testing, thermogravimetric analysis (TGA), dynamic mechanical analysis (DMA), and scanning electron microscopy (SEM), were conducted to assess the effects of CB on the properties of ENR‐ZnCl 2 composites. The results confirm that CB reinforcement significantly improves tensile strength (from 1.18 MPa to 4.68 MPa), 100% modulus (from 0.66 MPa to 3.58 MPa), and hardness (from 39.60 to 71.47 Shore A), although it has an inverse effect on elongation at break. Additionally, CB influences the vulcanization process by partially adsorbing ZnCl 2 , which delays the crosslinking reaction, thereby extending cure times from 9.34 min (ENR‐ZnCl 2 ) to 37.90 min at a CB loading of 50 phr. Increasing CB content further enhances the delta torque, initial storage modulus, crosslink density, bound rubber content, Payne effect, and decomposition temperature, especially under oxidative conditions. This study provides insights into optimizing ENR composites for high‐performance applications, emphasizing the synergistic effects of ZnCl 2 coordination crosslinking and CB reinforcement at different loadings. Materials science ; Natural rubber ; Carbon black ; Zinc ; Thermal ; Chloride ; Composite material ; Carbon fibers ; Polymer chemistry ; Metallurgy ; Composite number ; Thermodynamics Polymer Nanocomposites and Properties ; Polymer composites and self-healing ; Natural Fiber Reinforced Composites
Authors: Oğuzhan Der | Hesam Khaksar | Enrico Gnecco
Source: Surfaces (article, 2025-04-18)
Field: Materials Science — General Materials Science

On the Formation and Characterization of Nanoplastics During Surface Wear Processes The invasive presence of nanoplastics in various ecosystems makes them a significant environmental problem nowadays. One of the main production mechanisms of nanoplastics is mechanical wear. The combination of friction, abrasion, and shear forces can indeed lead to the progressive fragmentation of polymeric materials. The high surface area–volume ratio of the resulting nanoparticles not only alters the physicochemical properties of the polymers but also leads to increased interaction with biological systems, which raises questions about the persistence of nanoplastics in the environment and their potential toxicity. Despite the growing body of research on microplastics, studies specifically addressing the formation, characterization, and impact of wear-induced nanoplastics remain limited. This article describes current research on the formation mechanisms of nanoplastics generated by mechanical wear, highlighting the tribological processes underlying their release. Advanced characterization techniques used to identify the morphology and composition of these particles are also mentioned. The techniques include atomic force microscopy (AFM), scanning electron microscopy (SEM), and, to some extent, Raman spectroscopy. In the case of AFM, an example of application to the extrusion of nanoplastics from polystyrene surfaces subjected to repeated nanoscratching is also provided. Characterization (materials science) ; Materials science ; Geology ; Nanotechnology Material Properties and Applications ; Polymer Science and Applications ; Tribology and Wear Analysis