jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cindy Buonomano | Stephanie J. Patterson | Judith Sorel Ngou | Cynthia Messina | Sarah Taylor | François Bilodeau | Pat Forgione
Source: Molecules (article, 2026-03-15)
Field: Chemistry — Organic Chemistry

Regioselective Stepwise Synthesis of Unsymmetrical 1,2,5-Triarylpyrroles via Palladium-Catalyzed Decarboxylative Cross-Coupling and C–H Arylation Pyrrole derivatives are natural organic molecules that are important to the pharmaceutical industry due to their occurrence in nature and their use in a wide range of medical applications. In general, non-symmetric, 1,2,5-triaryl-substituted pyrroles are prepared either by Paal-Knorr condensation or cycloaddition that present synthetic challenges particularly if late-stage functionalization is required. The present study describes a modular approach to synthesizing 1,2,5-triarylpyrroles containing three different arene substituents. Using pyrrole ester building blocks, a sequence of decarboxylative cross-coupling and C-H arylation provides unsymmetrical 1,2,5-triarylpyrroles in a regioselective, stepwise manner; the scope and limitations of the sequence are disclosed. Regioselectivity ; Cycloaddition ; Sequence (biology) ; Scope (computer science) ; Condensation ; Pyrrole ; Molecule Synthesis and Characterization of Pyrroles ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Lakshmanan Narayanan | Thangapandi Chellapandi | Shanmuga Priya | Chidanandamurthy Thippeswamy Swamy | M. Saravanan | Vamsee Krishna K | Hariharan Asokan | Vinodkumar Thallada | Subramani Chitra | Suseem S. R | Kousik Ghosh
Source: Journal of Sol-Gel Science and Technology (article, 2026-03-13)
Field: Materials Science — Materials Chemistry

Biogenic synthesis of Co3O4 nanoparticles: a multifunctional approach to antibacterial, antioxidant, DNA binding, and drug degradation studies Cobalt oxide nanoparticles (Co₃O₄ NPs) were synthesized using an eco-friendly green synthesis approach employing Aegle marmelos plant extract as a natural reducing and capping/stabilizing agent. UV–Vis spectroscopy confirmed the successful formation of Co₃O₄ NPs, exhibiting a band gap energy of 2.1 eV. XRD analysis verified the crystalline nature of the nanoparticles, while FE-SEM revealed a rock-like shape with an average particle size of 60.50 nm. The biosynthesized Co₃O₄ NPs demonstrated excellent antibacterial activity, showing maximum zones of inhibition (20 mm) against S. saprophyticus, E. coli, and E. faecalis, with the least activity (12 mm) observed against S. typhimurium. Furthermore, the nanoparticles exhibited notable antioxidant activity (8.8%) and significant interaction with calf thymus DNA, suggesting potential genotoxic modulation. Furthermore, the Co₃O₄ NPs successfully degraded the pharmaceutical compound ciprofloxacin, demonstrating their photocatalytic ability. These findings highlight the multifunctional potential of green-synthesized Co₃O₄ NPs for biomedical, environmental, and therapeutic applications, warranting further exploration. Nanoparticle ; Degradation (telecommunications) ; Particle size ; Cobalt ; DNA ; Cobalt oxide ; Oxide ; Drug Nanoparticles: synthesis and applications ; Magnesium Oxide Properties and Applications ; Carbon and Quantum Dots Applications
Authors: Letícia Cruz | Jordi Ribas-Ariño | Stefan T. Bromley | Isaac Alcón
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Quantum engineering of mixed-valence 1D conjugated polymers One dimensional conjugated polymers (1DCPs) that host periodic arrays of unpaired electrons are gaining increasing attention as atomically-precise correlated materials for future quantum technologies. 1DCPs based on triarylmethyls (TAM) are particularly interesting, due to the persistent nature of TAM radicals and the possibility to control the delocalization of their unpaired electrons <i>via</i> different means. However, the known strategies to effectively control the quantum ground-state of these organic systems is still limited. Here, by means of first principles density functional theory (DFT) calculations, we propose the use of a rational periodic substitution of radical sp<sup>2</sup> carbon (C) sites in TAM 1DCPs by sp<sup>2</sup> nitrogen (N) atoms, as a means to tailor the quantum state of the resulting mixed-valence (mv) 1DCP. In particular, we explore a fully alternating N-substitution pattern (NCNC) and a semi-alternating one (NNCC), and show that the former gives rise to a robust multiradical open-shell configuration, whereas the latter leads to a closed-shell quinoidal state. <i>Via ab initio</i> molecular dynamics simulations, we demonstrate that such quantum engineering of mv-1DCPs is robust to thermal fluctuations at room temperature, which highlights the technological viability of our approach for future molecular scale quantum electronics and spintronics. Conjugated system ; Polymer ; Unpaired electron ; Quantum ; Electron Synthesis and Properties of Aromatic Compounds ; Covalent Organic Framework Applications ; Organic Electronics and Photovoltaics
Authors: Jihad Kamel | Jun-Yeong Lee | Sadia Afrin | Usha Yadav | Chandra-Jit Yadav | Sung Soo Han | Kyung-Mee Park
Source: Research Square (preprint, 2026-01-29)
Field: Materials Science — Biomaterials

Engineering multiple Cell Co-Culture System with Fucoidan and Beeswax Hydrogels for Cultured Meat Applications Self-healing hydrogels ; C2C12 ; Embryonic stem cell ; Tissue engineering ; Fucoidan ; Cell culture ; Cell ; Cell adhesion ; Scaffold Collagen: Extraction and Characterization ; Seaweed-derived Bioactive Compounds ; Meat and Animal Product Quality
Authors: Jia-Jing Lan | Yao-Yao Lian | Ya‐Nan Yang | Wen-Ting Liu | Zong-Jie Guan | Liu Kuan-Guan | Qiao‐Hua Wei | Zhen Lei | Quan-Ming Wang
Source: Polyoxometalates (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

Oxygen donor protection of atomically precise metal nanoclusters Over the past decades, metal nanoclusters have emerged as a novel class of highly attractive materials, as they can be characterized at atomic precision, achieve complete homogeneity, and exhibit intriguing properties such as luminescence and catalytic activity. Typically, a metal nanocluster comprises a metal core and surface ligands. Despite the crucial role of the metal core, it is increasingly recognized that surface ligands are far more than mere stabilizing agents for metal nanoclusters. Compared to classical organic ligands such as thiolates and phosphines, oxygen (O) donors, including carboxylates, sulfonates, phosphinates, and phosphonates etc., have long been known but underestimated. Firstly, O donors display diverse coordination modes, making them promising candidates for generating novel architectures. Moreover, they are highly effective carriers for introducing chirality, luminescence, and other functionalities into metal nanoclusters. Additionally, most of these donors are inexpensive, readily available, stable under ambient conditions, and easy to handle. In this review, we aim to systematically summarize the development of O donor protection in atomically precise metal nanoclusters, with emphasis on the structures of surface motifs associated with O donors. The properties reported for clusters with O donor protection are also briefly surveyed. We hope this review will attract more attention to O donors as ligands for nanoclusters, which have demonstrated promising potential in generating novel structures and properties of coinage metal nanoclusters. Nanoclusters ; Metal ; Luminescence ; Catalysis ; Palladium ; Oxygen Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; Quantum Dots Synthesis And Properties
Authors: Dominik Weh | Martina Delbianco
Source: Organic & Biomolecular Chemistry (article, 2026-01-01)
Field: Materials Science — Biomaterials

Leveraging mirror-image glycans in carbohydrate materials Chirality has become a fundamental design principle to craft peptide materials. In contrast, the systematic exploitation of chirality to build glycan materials remains largely unexplored, despite the rich chiral diversity of carbohydrates, with both D- and L-configurations readily available in nature. Here, we emphasize the added value of exploring mirror-image glycans to tailor carbohydrate materials. By examining the distinctive chiral features of carbohydrates in comparison to peptides, we demonstrate how these characteristics provide powerful opportunities to modulate and elucidate the rules governing glycan assembly. We discuss examples of carbohydrate materials based on individual enantiomers, the co-assembly of racemic mixtures, and the assembly of heterochiral sequences. Each section is introduced with key insights from peptide materials, serving as inspiration and guidance for the future design of glycan assemblies. Glycan ; Chirality (physics) ; Carbohydrate ; Peptide ; Glycomics ; Key (lock) Supramolecular Self-Assembly in Materials ; Glycosylation and Glycoproteins Research ; Carbohydrate Chemistry and Synthesis
Authors: Minghui Zhang | Frank Heinemann | Marat M Khusniyarov
Source: CrystEngComm (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-crossover iron( <scp>ii</scp> ) complexes featuring boronic acid and boronic ester groups: synthesis and magnetic properties A series of bis(pyrazol-1-yl)pyridine (BPP)-based iron( ii ) complexes bearing either boronic acid or boronic monoester groups, with the general formula [Fe II (BPP) 2 ](ClO 4 ) 2 , have been synthesized and characterized in the solid state. Boronic acid ; Suzuki reaction ; Group (periodic table) ; Bearing (navigation) ; Functional group Magnetism in coordination complexes ; Organic Light-Emitting Diodes Research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Ghodrat Mahmoudi | Isabel Garcia-Santos | Tamara Iglesias-Pereiro | Alfonso Castineiras | Atash V. Gurbanov | Ömer Faruk Tutar | Ennio Zangrando | Elizaveta Panova | Antonio Frontera | Damir Safin
Source: CrystEngComm (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

A lead( <scp>ii</scp> ) supramolecular coordination polymer, obtained from polydonor <i>N</i> ′-(amino(pyrazin-2-yl)methylene)thiosemicarbazide, stabilized by tetrel bonds and other non-covalent interactions A study of a new tetranuclear Pb( ii ) complex reveals that it is stabilized by a synergistic network of Pb⋯N and Pb⋯S tetrel bonds and the electrostatic “gluing” effect of perchlorate anions. Supramolecular chemistry ; Perchlorate ; Hydrogen bond ; Electrostatics ; Ion ; Network structure Metal-Organic Frameworks: Synthesis and Applications ; Organometallic Compounds Synthesis and Characterization ; Crystal structures of chemical compounds
Authors: Aloka A. Marasinghe | Boris Averkiev | Christer B. Aakeröy
Source: CrystEngComm (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Modulating some photophysical properties of cocrystals Cocrystal synthesis can effectively tune some photophysical properties of organic solids and provides key design principles for new materials. Key (lock) ; Cocrystal ; Design elements and principles ; Crystal engineering Luminescence and Fluorescent Materials ; Crystallography and molecular interactions ; Perovskite Materials and Applications
Authors: Cristina Castanyer | Tània Pèlachs | Elias Romero | Clara Sabrià | Ferran Feixas | Xavi Ribas | Anna Roglans | Anna Pla Quintana
Source: Organic Chemistry Frontiers (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Supramolecular masks for the regioselective synthesis of Diels-Alder hetero-tris-adduct C60 fullerene Herein, we report the regioselective hetero-tris-functionalization of fullerenes via a sequential Diels-Alder cycloaddition strategy. The first addend is introduced onto C60 through a cascade process involving a Ru-catalyzed cycloisomerization of... Regioselectivity ; Fullerene ; Cycloaddition ; Supramolecular chemistry ; Cycloisomerization Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Supramolecular Chemistry and Complexes
Authors: Siwen Zhang | Ke Chen | Lin Xi | Qingxin Luan | Jiayi Liu | Tiegen Liu | Lijun Hou
Source: SmartMat (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Optically Switchable Full‐Color Quantum Dots via Diarylethene Photoswitches for Smart Display and Security ABSTRACT Optically switchable functions are highly interesting for AI applications in smart displays, memory encryption, and neuromorphic computing. The use of molecular photoswitches to precisely modulate functionalities at the nanoscale, such as photoluminescence (PL), is essential for developing photoswitchable nanomaterials. However, it is challenging to achieve the universal regulation of full‐color PL, particularly for the efficient optical modulation while maintaining both high PL quantum yield (PLQY) and effective photoswitchable states. Herein, we report a simple and efficient photoswitchable system achieved through the hybridization of quantum dots (QDs) and diarylethene (DAE) photoswitches. The PL intensity of the three primary colors (RGB) can be reversibly switched on and off using the same DAE upon exposure to specific light. Our design exhibits a maximum PLQY exceeding 90% in the on state while maintaining a PL on/off ratio approaching 100, which represents one of the current highest values. The excellent performance relies on the synergistic energy transfer mechanism of the Förster resonance energy transfer and triplet energy transfer. Our photoswitchable materials enable the straightforward preparation of RGB QDs@DAE films for applications in reversible patterned display and information encryption. The patterns and information can be erased and rewritten multiple times, offering flexible and reusable smart materials toward data storage, advanced display, and anti‐counterfeiting technologies. Quantum dot ; Diarylethene ; Photochromism ; Förster resonance energy transfer ; Energy transfer ; Photoluminescence ; Quantum yield Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications
Authors: Benamar Baroudi | Toufik Bensafi | Djebar Hadji
Source: Discover Chemistry. (article, 2026-02-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical study of linear and nonlinear optical properties of ethanamide derivatives A comprehensive investigation of the linear and nonlinear optical (NLO) properties and reactivity of six ethanamide derivatives was performed at the DFT/CAM-B3LYP level. The linear optical parameters, including the dipole moment, mean polarizability, and polarizability anisotropy, were computed to assess the electronic polarizability and molecular anisotropy. The NLO properties were evaluated by calculating the total first hyperpolarizability βtot, the electric-field-induced second harmonic generation β//, and the hyper-Rayleigh scattering βHRS. Mulliken atomic charge, frontier molecular orbitals, and their energy gaps are also predicted and analyzed for these ethanamides. The NLO results demonstrate variations in polarizabilities and first hyperpolarizabilities with structural modifications, revealing the roles of substituent effects and conjugation patterns in NLO responses. Ethanamides with -NO2, -CH3, and -OCH3 show strong βtot (958.65, 911.48, and 890.32 a.u.), respectively. The correlations are well marked between βtot and the energy gap, and between βHRS and β//. The atomic charge values suggest extensive charge delocalization in Acet@F. The same for the ethanamide Acet@NO2 with the strong attractor group NO2. The results position thiazole-containing ethanamides as promising candidates for the development of optoelectronic and photonic devices. Hyperpolarizability ; Polarizability ; Dipole ; Charge (physics) ; Nonlinear optical ; Nonlinear optics ; Molecular orbital ; Scattering Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Synthesis and Properties of Aromatic Compounds
Authors: Nour-Elhouda Belazghem | Öznur Doğan Ulu | Sümeyya Serin | İlkay Yıldırım | Khaled Sekkoum | Namık Özdemir | İsmail Özdemir
Source: Topics in Catalysis (article, 2026-03-17)
Field: Chemistry — Organic Chemistry

NHC based Pd-PEPPSI complexes: synthesis, computational studies and application for Suzuki and direct arylation reactions Abstract A series of novel air- and moisture-resistant NHC-based pyridine containing palladium PEPPSI-type Pd(II) complexes ( 2a-e ) were synthesized and characterized. The structures of all synthesized complexes were determined by various spectroscopic techniques. In addition, the structure of 2b was elucidated by single X-ray crystallography. The structural and electronic properties of 2a-e were further investigated using DFT calculations, which provided valuable insights into thermodynamic parameters, frontier molecular orbitals, and natural bond orbital interactions. The experimental and theoretical data showed strong agreement, confirming the robustness of the applied methodology. The complexes were successfully employed in the Suzuki cross-coupling of phenylboronic acid with aryl chlorides using green solvents. Also, the complexes were tested for direct arylation reactions and obtained mild to good yields. Phenylboronic acid ; Palladium ; Aryl ; Catalysis ; Pyridine ; Suzuki reaction ; Molecular orbital Catalytic Cross-Coupling Reactions ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic C–H Functionalization Methods
Authors: Baolong Qiu | Yuanzhao Hou | Zhan Shi | Pin Du | Nuo Xu | Hongwei Xie | K. R. Liu | Jianshe Chen | B. W. Li | Qing Han | Dihua Wang | L. M. Lee | Mengjie Liu | Daxue Fu | Huayi Yin
Source: Nature Communications (article, 2026-02-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Co-upcycling spent lithium-ion batteries and plastics into microwave absorbing materials with Ni-Co catalyst control Co-upcycling plastics with lithium-ion batteries (LIBs) into carbon nanotubes (CNTs) offers a promising high-value approach; however, it is hindered by the challenge of poisoning metal catalysts by carbon deposition and the uncontrollable particle growth. Here, we propose a co-upcycling strategy to convert spent LiNi<sub>x</sub>Co<sub>y</sub>Mn<sub>1-x-y</sub>O<sub>2</sub> (NCM) and binary plastics-polyethylene terephthalate (PET) and other plastics-into NiCoMnO<sub>x</sub>/CNTs composites (or materials) for microwave absorption. During the pyrolysis, the generated pyrolysis gas reduces the NCM to NiCoMnO<sub>x</sub> and Li<sub>2</sub>CO<sub>3</sub>, and the NiCoMnO<sub>x</sub> catalyzes the decomposition of pyrolysis gas to generate CNTs. Importantly, Li<sub>2</sub>CO<sub>3</sub> suppresses the growth of NiCo particles to below 100 nm and PET as both an etching agent and a carbon source, achieving a carbon conversion rate of 33% while preventing NiCoMnO<sub>x</sub> poisoning. After heat treatment at 800 °C, the resulting material exhibits favorable microwave absorption with an effective absorption bandwidth (EAB, RL <-10 dB) of 7.01 GHz at 2.41 mm. Life cycle analysis (LCA) shows that this strategy has obvious environmental benefits. Overall, PET is a general enabler to prepare (Ni<sub>x</sub>Co<sub>y</sub>)MnO/CNTs microwave-absorbing materials harnessing carbon from binary plastics and critical metals from battery materials, providing a sustainable solution for upcycling spent LIBs and plastic wastes. Pyrolysis ; Microwave ; Carbon fibers ; Catalysis ; Carbon nanotube ; Decomposition ; Absorption (acoustics) ; Nanoparticle Electromagnetic wave absorption materials ; Extraction and Separation Processes ; Recycling and Waste Management Techniques
Authors: Shinsuke Ishihara | Avijit Ghosh | Tatsuya Mori | Mandeep K. Chahal | Daniel T Payne | Akinori Saeki Saeki | Tsuyoshi Hyakutake | Takashi Nakanishi
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Luminescent core-isolated solvent-free liquids as a soft material platform for optical gas sensing Solvent-free functional molecular liquids have attracted great interest as a new class of stimuli-responsive soft materials, yet their potential as optical gas sensors remains unexplored. Conventionally, luminescent organic molecules are employed in combination with a solid support or matrix. However, their performance in chemical sensing and optoelectronic devices is often hindered by adverse phenomena such as aggregation, concentration quenching, and photodegradation. In this study, we employ a strategy to isolate and wrap a phosphorescent Pt(ii)-porphyrin core with bulky yet flexible branched alkyl chains, resulting in a solvent-free liquid at room temperature that demonstrates excellent properties for sensing oxygen (O<sub>2</sub>) gas. Compared to reference material composed of Pt(ii)-tetraphenylporphyrin and a highly gas-permeable polymer matrix, our Pt(ii)-porphyrin liquid shows comparable sensitivity (<i>I</i> <sub>0</sub>/<i>I</i> <sub>100</sub> = 75 ∼ 90), better linearity, and greater photostability in its O<sub>2</sub>-responsive phosphorescence. This is attributed to the high homogeneity and gas solubility of the liquids, as well as to the shielding of luminescent-core units by bulky alkyl chains. The liquid nature of the materials allows for ratiometric sensing, where the compatibility of a phosphorescent Pt(ii)-porphyrin liquid (O<sub>2</sub>-sensitive) and a fluorescent alkyl-pyrene liquid (O<sub>2</sub>-insensitive) enables reproducible monitoring of O<sub>2</sub> concentration without specific calibration. Indeed, these results highlight the significant benefits of core-isolated luminescent liquids in diverse sensing applications. Luminescence ; Phosphorescence ; Polymer ; Solubility ; Fluorescence ; Alkyl Luminescence and Fluorescent Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Analytical Chemistry and Sensors
Authors: Tshiamo Baloyi | Ndeye Fatou Diop | Roman Adam | Erence Nkuna | Gift Rutavi | M.R. Mhlongo | Ncholu Manyala | Vusani M. Maphiri
Source: Crystals (article, 2026-03-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In Situ Synthesized Manganese Ferrite/Carbon Composite Nano-Material: A Novel Electrode Material for High-Performance Supercapacitors This study presents an in situ synthesis of a novel manganese ferrite/carbon (MF/C) composite material via a citrate sol–gel route followed by calcination in an inert argon (Ar) atmosphere. The structural and morphological and porosity properties were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), Energy-Dispersive X-ray Spectroscopy (EDX), and N2 gas physisorption analysis. Electrochemical evaluation of the MF/C in a 3 M KOH electrolyte in a three-electrode configuration showed a high specific capacity of 39.26 mAh g−1 at 1 Ag−1 and a rate capability of 69% at 5 Ag−1 and an equivalent series resistance (ESR) of 0.798 Ω. Subsequently, an asymmetric hybrid supercapacitor device (MF/C//AC) was fabricated using MF/C as the positive electrode and human-derived activated carbon (AC) as the negative electrode. The assembled device exhibited remarkable performance, with a wide operating voltage window of 1.4 V, a high sweeping potential of 1 V s−1, a specific capacity, energy, power and maximum power of 42.4 mAhg−1, 16.35 Wh kg−1, 1944 W kg−1 and 236 kW kg−1, respectively, and excellent capacitance retention of 92% after 15,000 charge–discharge cycles. The in situ preparation approach significantly reduced synthesis time and cost compared to conventional multi-step methods, as less equipment was required, while still achieving comparable or superior electrochemical performance to other supercapacitors in the literature. Supercapacitor ; Calcination ; Electrolyte ; Scanning electron microscope ; Electrode ; Composite number ; Manganese ; Capacitance Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications