jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Brian Sachini | Chiara Taticchi | Massimo Baroncini | Stefano Corra | Alberto Credi
Source: Organic & Biomolecular Chemistry (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Light-driven molecular pumps: entanglement of thermodynamic and kinetic effects in the photocontrolled threading–unthreading of pseudorotaxanes Light-powered molecular pumps represent an intriguing class of artificial nanomachines capable of using the energy of photons to perform directional transport. Pseudorotaxanes composed of macrocyclic crown ethers that encircle axles based on azobenzene photoswitches and secondary ammonium recognition sites have emerged as promising architectures, as light can modulate both the kinetics and thermodynamics of complex formation, thereby enabling directionally biased motion by an energy ratchet mechanism. In this study, we examine the effect of photoisomerization on the threading-unthreading dynamics of a symmetrical axle bearing decoupled azobenzene and dibenzylammonium units. The results are compared with those obtained on a previously reported more compact axle in which the two units share a phenyl ring. We found that, while <i>Z</i>-azobenzene significantly slows down the (un)threading kinetics with respect to the <i>E</i> isomer, it does not destabilize the pseudorotaxane. Hence, such a decoupling challenges a core design requirement for photoinduced molecular pumps - namely, the light-induced modulation of both energy barriers and binding affinities. Our results underscore the critical role of electronic and spatial proximity between the photoisomerizable unit and the ring recognition site in achieving coupled kinetic and thermodynamic control. These insights provide refined design principles for the development of efficient light-driven molecular pumps based on modular supramolecular motifs. Photoisomerization ; Kinetic energy ; Azobenzene ; Supramolecular chemistry ; Kinetics ; Rotaxane ; Molecular machine ; Ratchet ; Quantum entanglement Porphyrin and Phthalocyanine Chemistry ; Spectroscopy and Quantum Chemical Studies ; Advanced Thermodynamics and Statistical Mechanics
Authors: Bo Song | Zhonghui Zhang | Weitao Dou | Xiaoli Zhao | Yanfei Niu | Chen Wang | Chunchun Li | Jonathan R Nitschke | Yang Tian | Hai-Bo Yang | Xu, Lin
Source: Apollo (University of Cambridge) (article, 2025-01-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metallo-Supramolecular Helicates as Surface-Enhanced Raman Scattering (SERS) Substrates with High Tailorability. The exploration of novel functionalized supramolecular coordination complexes (SCCs) can enable new applications in domains that include purification and sensing. In this study, employing a coordination-driven self-assembly strategy, we designed and prepared a series of benzochalcogenodiazole-based metallohelicates as high-efficiency charge-transfer surface-enhanced Raman scattering (SERS) substrates, expanding the range of applications for these metallohelicates. Through structural modifications, including the substitution of single heteroatoms on ligands, replacement of coordinating metals, and alteration of ligand framework linkages, the Raman performance of these metallohelicates as substrates were systematically optimized. Notably, the SERS enhancement factors (EFs) of the metallohelicate-based SERS substrates were significantly enhanced to levels as high as 1.03×107, which rivals the EFs of noble metals devoid of "hot spots". Additionally, the underlying Raman enhancement mechanisms of these metallohelicates have been investigated through a combination of control experiments and theoretical calculations. This study not only demonstrates the utility of metallohelicates as SERS substrates but also offers insights and materials for the development of high-efficiency new charge-transfer SERS substrates. Raman scattering ; Raman spectroscopy ; Supramolecular chemistry ; Ligand (biochemistry) ; Heteroatom ; Scattering Gold and Silver Nanoparticles Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Supramolecular Chemistry and Complexes
Authors: Sam Lin | Yixin Chen | Taeseung Hwang | A. Upadhyay | Ramy Rady | David Dolt | Samuel Palermo | Kamran Entesari | Christi K. Madsen | Zi Jing Wong | Shoufeng Lan
Source: arXiv (Cornell University) (preprint, 2025-01-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gigahertz directional light modulation with electro-optic metasurfaces Active metasurfaces promise spatiotemporal control over optical wavefronts, but achieving high-speed modulation with pixel-level control has remained an unmet challenge. While local phase control can be achieved with nanoscale optical confinement, such as in plasmonic nanoparticles, the resulting electrode spacings lead to large capacitance, limiting speed. Here, we demonstrate the operation of a gigahertz-tunable metasurface for beam steering through local control of metasurface elements in a plasmonic-organic hybrid architecture. Our device comprises a corrugated metallic slot array engineered to support plasmonic quasi-bound states in the continuum (quasi-BICs). These plasmonic quasi-BICs provide ideal optical confinement and electrical characteristics for integrating organic electro-optic (OEO) materials like JRD1 and have not been previously utilized in optical metasurfaces. We obtain a quasi-static resonance tunability of 0.4 nm/V, which we leverage to steer light between three diffraction orders and achieve an electro-optic bandwidth of ~4 GHz, with the potential for further speed improvements through scaling rules. This work showcases on-chip spatiotemporal control of light at the sub-micrometer and gigahertz level, opening new possibilities for applications in 3D sensing and high-speed spatial light modulation. Modulation (music) ; Optics ; Optoelectronics ; Materials science ; Physics ; Acoustics Metamaterials and Metasurfaces Applications ; Optical and Acousto-Optic Technologies ; Radio Wave Propagation Studies
Authors: Nicolas J. Diercks | Rebekah A. Wells | Shixin Liu | Tian Carey | Jack Doran | Joseph Neilson | YeonJu Kim | Jun‐Ho Yum | Goutam Ghosh | Hannah Johnson | Prof. Dr. Laurens D. A. Siebbeles | Jonathan Coleman | Kevin Sivula
Source: Small (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Composition‐Dependent Wide‐Range Tunability of Optical and Electronic Properties in SnS <sub>x</sub> Se <sub>(2‐x)</sub> Alloy Nanosheets Isovalent alloying in printable metal dichalcogenide nanomaterials enables precise, application-targeted property tuning. However, a scalable platform offering broad optical and electrical tunability has so far remained elusive. Herein, we establish a powder-based, solution-processed route to access the full domain of SnS<sub>x</sub>Se<sub>(2-x)</sub> alloy nanosheets, providing control over a wide range of properties through chalcogenide composition. The n-type nanosheet alloy series shows a wide spread in optical and in-plane electrical properties, ranging from 1.67 eV and low bandgap metallic-like behavior for 2D SnSe<sub>2</sub>, to 2.46 eV and wide bandgap semiconducting behavior with high-resistivity for 2D SnS<sub>2</sub>. The out-of-plane conductivity is also tunable, showing nonmonotonic behavior with an optimal chalcogenide ratio of x = 1.2 - 1.6. Using photoelectrochemistry as an example, we highlight how the interplay of these tunable properties enables optimized performance for targeted applications. The exceptional range of tailorable properties reported here provides a roadmap for tuning these alloys, thereby opening avenues for their potential application in a multitude of fields. Chalcogenide ; Band gap ; Alloy ; Nanomaterials ; Nanosheet ; Graphene ; Conductivity ; Semiconductor 2D Materials and Applications ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Gaël De Paëpe | Yao Fu | Yifeng Yao | Subhradip Paul | Kenji Mochizuki
Source: Research Square (preprint, 2025-07-16)
Field: Chemistry — Inorganic Chemistry

Water-generated dangling linkers in a metal-organic framework Metal-organic framework ; Dangling bond ; Metal ; Chemistry ; Materials science ; Metallurgy ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials ; Magnetism in coordination complexes
Authors: Williams García-Argote | Erika Medel | Diego Inostroza | Alejandro Vásquez‐Espinal | José Solar‐Encinas | Luis Leyva‐Parra | Lina Ruíz | Osvaldo Yáñez | William Tiznado
Source: Preprints.org (preprint, 2025-04-17)
Field: Chemistry — Inorganic Chemistry

From Aromatic Motifs to Cluster-Assembled Materials: Silicon–Lithium Nanoclusters for Hydrogen Storage Applications Silicon–lithium clusters are promising candidates for hydrogen storage due to their lightweight composition, high gravimetric capacities, and favorable non-covalent binding characteristics. In this study, we employ density functional theory (DFT), global optimization (AUTOMATON and Kick-MEP), and Born–Oppenheimer molecular dynamics (BOMD) simulations to evaluate the structural stability and hydrogen storage performance of key Li–Si systems. Potential energy surface (PES) exploration reveals that the true global minima of Li6Si6 and Li10Si10 differ markedly from previously proposed aromatic analogs based on benzene and naphthalene motifs. Instead, these clusters adopt compact geometries composed of one or two Si4 (Td) units and a Si2 dimer, all stabilized by surrounding Li atoms. Motivated by the recurrence of the Si4–Td motif—previously shown to exhibit three-dimensional σ-aromaticity—we explore oligomers of Li4Si4, confirming additive H2 uptake across dimer, trimer, and tetramer assemblies. Within the series of Si–Li clusters evaluated the Li12Si5 sandwich complex, featuring a σ-aromatic Si5 ring encapsulated by two Li6 units, achieves the highest hydrogen capacity, adsorbing 34 H2 molecules with a gravimetric density of 23.45 wt%. Its enhanced performance arises from the high density of accessible Li⁺ adsorption sites and the electronic stabilization afforded by delocalized σ-bonding. BOMD simulations at 300 and 400 K confirm dynamic stability and reversible storage behavior, while analysis of the interaction regions confirms that hydrogen adsorption proceeds via weak, dispersion-driven physisorption. These findings clarify structure-property relationships in Si–Li clusters and provide a basis for designing modular, lightweight, and thermally stable hydrogen storage materials. Nanoclusters ; Hydrogen storage ; Cluster (spacecraft) ; Lithium (medication) ; Nanotechnology ; Silicon ; Materials science ; Hydrogen ; Chemistry ; Computer science ; Metallurgy ; Organic chemistry ; Operating system Zeolite Catalysis and Synthesis ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Joan Jepngetich | Sharon Kiprotich | Peter W. Njoroge | Sylvia A. Opiyo | F.B. Dejene
Source: physica status solidi (a) (article, 2025-11-25)
Field: Materials Science — Materials Chemistry

Synthesis and Characterization of Citrus Reticulata Capped Ag–ZnO Nanoparticles: Effects of Growth Temperature This study reports a facile green synthesis of silver‐doped zinc oxide nanoparticles (Ag–ZnO NPs) using Citrus reticulata peel extract as a capping agent. This method was used to synthesize Ag–ZnO NPs at different growth temperatures and investigated their potential application in solar cells. Citrus reticulata peel extract contains phytochemicals that can be used as a biogenic reducing and capping agents. The NPs were characterized using X‐ray diffractometer (XRD), Fourier transform infrared spectroscopy (FTIR), ultraviolet visible spectroscopy, photoluminescence spectroscopy and scanning electron microscope (SEM). The XRD analysis revealed that the capped Ag–ZnO NPs had a hexagonal wurtzite structure with improved crystallinity. The FTIR spectrum confirmed the characteristic band of ZnO and functional groups present in the capping agent. SEM images showed that the Ag–ZnO NPs obtained were spherical in shape, and the particle sizes were observed to increase with an increase in growth temperature. Tauc's plot used to estimate the bandgap energies showed that the bandgap energy decreased with an increase in growth temperature from 3.03 to 2.84 eV for growth temperature 25 and 50°C. The results obtained for Citrus reticulata capped Ag–ZnO NPs showed that they possess better structural, optical and morphological properties that are suitable for solar cell applications. Wurtzite crystal structure ; Diffractometer ; Band gap ; Scanning electron microscope ; Fourier transform infrared spectroscopy ; Photoluminescence ; Spectroscopy ; Nanoparticle ZnO doping and properties ; Nanoparticles: synthesis and applications ; Quantum Dots Synthesis And Properties
Authors: Sara Malagón del Molino | Marco Schmiedtchen | Christian Mück‐Lichtenfeld | Jens Voskuhl | Olga Garcı́a Mancheño
Source: European Journal of Organic Chemistry (article, 2025-10-23)
Field: Chemistry — Organic Chemistry

Regioisomeric Effect on the Photocatalytic Properties of Photoluminescent Aromatic Cyano‐Methoxybenzenethioethers Organic donor−acceptor photocatalysts are very appealing for the discovery and effective application in photocatalytic transformations, for which the understanding of the structural implications in their photoactivity is key for success. In this work, the structure‐photocatalytic activity relationship of a regioisomeric series of cyanoarene‐based systems bearing methoxythiophenol units as donor groups is presented. To this aim, their activity in two distinct photoredox and triplet‐triplet energy transfer (EnT)‐catalyzed reactions is evaluated. On the one hand, while all catalysts show good oxidizing properties in the excited state, photochemical partial degradation leading to a mixture of photoactive species hampers the correlation between the redox potentials of the initial species and the observed reactivity on a test photoredox reaction. On the other hand, two structure–property relationships could be identified in the case of the test EnT reaction. Thus, a para ‐dicyanobenzene backbone leads to higher triplet energies, followed by the meta and ortho isomers, while meta ‐methoxythiophenol donor groups prove more efficient for applications in EnT catalysis. Hence, this study allows for the identification of key structural features, as well as good candidates for each targeted reaction, showing the potential of aromatic thioethers as photocatalysts for a variety of light‐mediated processes. Oxidizing agent ; Photocatalysis ; Reactivity (psychology) ; Redox ; Catalysis ; Photoredox catalysis ; Photoluminescence ; Excited state Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Oxidative Organic Chemistry Reactions
Authors: Amal HABA | Salih Ertan
Source: IOSR Journal of Applied Chemistry (article, 2025-06-01)
Field: Materials Science — Polymers and Plastics

Investigation Of Improvement In Electrochemical Stability Of PEDOT Based Copolymer By Star-Like Copolymerization On Carbazole-POSS Moiety Due to their stability and reversible redox activity, PEDOT-based copolymers are extensively investigated for electrochromic applications. For that reason, different modifications have been tried on the structure of PEDOT polymer in order to control both electrochemical and optical characteristics. Copolymerization of EDOT with carbazole monomer is one of the used modifications to alter and improve electrochromic properties. Despite these modifications, the electrochemical stability of the PEDOT-based copolymers is still a debate. To this end, a star-like shape of poly (EDOT-co-OctaCBz-POSS) copolymer was electrochemically synthesized by incorporating a carbazole-substituted polyhedral oligomeric silsesquioxane (OctaCBz-POSS) nanostructure unit into the 3,4-ethylenedioxythiophene (EDOT) backbone. The electrochemical behavior of the copolymer was investigated through cyclic voltammetry (CV) and stability tests, while the spectroelectrochemical properties were characterized using UV spectroscopy, chronoabsorptometry, and CIE Lab colorimetry. The copolymer shows a band gap (~1.88 eV) and a reduced onset oxidation potential compared to PEDOT, suggesting that the electron-donating OctaCBz-POSS enhances charge injection. The electrochemical stability of the copolymer retains about 25% after 120 cycles, whereas PEDOT loses its electroactivity after 60 cycles. UV-Vis spectroscopy indicates a slight hypsochromic shift compared to PEDOT, and chronoabsorptometry demonstrates good coloration efficiency (~245 at 570 nm), and rapid switching (~1.0 s). Upon applying a potential, the copolymer exhibited a wide range of colors, from deep purple (L* ~22, a* ~21, b* ~41) at -1.0 V to blue-gray (L* ~59, a* ~-10, b* ~-19) at 1.5 V, depending on the applied voltage. Copolymer ; Carbazole ; Moiety ; Star (game theory) ; PEDOT:PSS ; Materials science ; Polymer chemistry ; Electrochemistry ; Chemical engineering ; Photochemistry ; Chemistry ; Organic chemistry ; Polymer ; Physical chemistry ; Composite material ; Physics Conducting polymers and applications ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors
Authors: Anam Ahsan | George F. Gao | Wen‐xia Tian
Source: Preprints.org (preprint, 2025-10-20)
Field: Materials Science — Materials Chemistry

Phytogenic Silver Nanoparticles as a Bioengineered Platform for Multifunctional Therapeutics: Synthesis, Characterization, and Biomedical Potential The green synthesis of silver nanoparticles (SNPs) using medicinal plants provides a sustainable and eco-friendly approach to nanoparticle production with promising biomedical potential. In this study, Ricinus communis and Aloe barbadensis aqueous leaf extracts were employed as reducing and stabilizing agents to synthesize R. communis SNPs (RcSNPs) and A. barbadensis SNPs (AbSNPs). The nanoparticles were characterized using ultraviolet–visible spectroscopy, dynamic light scattering, Fourier-transform infrared spectroscopy, scanning electron microscopy, transmission electron microscopy, thermogravimetric analysis, and differential scanning calorimetry to evaluate their physicochemical and thermal properties. RcSNPs and AbSNPs were predominantly spherical, with average sizes of 15–20 nm and 23–28 nm, respectively, and exhibited stability up to ~90 °C. Biological evaluations demonstrated potent antimicrobial, antioxidant, anti-inflammatory, anti-tyrosinase, anticoagulant, and cytotoxic activities. Notably, RcSNPs and AbSNPs induced apoptosis through mitochondrial pathway modulation and showed superior cytotoxicity compared to crude plant extracts and several previously reported SNPs. These findings indicate that phytochemical-mediated SNPs not only provide a green route of synthesis but also exhibit multifunctional bioactivities, which may support their potential applications as antimicrobial, antioxidant, depigmenting, and anticancer agents in biomedical and pharmaceutical fields. Cytotoxicity ; Silver nanoparticle ; Ricinus ; Nanoparticle ; Nanobiotechnology ; Differential scanning calorimetry Nanoparticles: synthesis and applications
Authors: Anjan K. Saha | Ekta Yadav | Shambhu Nath | Ashu Singh | Amrendra K. Singh
Source: ChemRxiv (preprint, 2025-09-05)
Field: Chemistry — Organic Chemistry

Ru(II)-CNC pincer complexes with bis(protic-NHC): Comparative analysis with bis(classical-NHC) and mixed protic- &amp; classical-NHC analogues This report concludes our efforts on the synthesis of a series of Ru(II)-CNC pincer complexes with stepwise replacement of classical-NHCs by protic-NHCs. Building upon our work on Ru(II)-CNC pincer complexes with classical-NHCs (1a-d) and mixed protic- & classical-NHCs (2a-d), a new set of air- and moisture- stable ruthenium(II)-CNC pincer complexes (3a-d), bearing two protic-NHC ligands, has been synthesized via high-temperature reactions of bis(imidazolyl)-and bis(benzimidazolyl)pyridine ligands with Ru(III)-NHC precursors. All new complexes have been characterized by multinuclear NMR spectroscopy, HRMS, and the molecular structure of 3a has been determined by single-crystal X-ray diffraction. Comparative UV-Vis and electrochemical analyses indicate that bis(protic-NHC) complexes display red-shifted absorption bands and lower oxidation potentials relative to their mono-protic- and classical-NHC counterparts, despite possessing less electron-rich metal centres. DFT calculations attribute this trend to greater solvation stabilization of the oxidized bis(protic-NHC) species. This study presents a direct comparison between mixed and bis(protic-NHC) Ru pincer complexes, providing valuable insights into the electronic structure and redox behaviour upon stepwise replacement of classical-NHC with protic-NHC. Pincer movement ; Chemistry ; Medicinal chemistry ; Stereochemistry ; Combinatorial chemistry ; Polymer chemistry ; Catalysis ; Organic chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Microwave-Assisted Synthesis and Applications
Authors: Yogesh S. Patel | Ami Y. Patel
Source: Orbital - The Electronic Journal of Chemistry (article, 2025-05-02)
Field: Materials Science — Polymers and Plastics

Polyimides Derived from Diglycidyl Ether of Bisphenol-A and Bisphenol-F via Diels–Alder Polymerization Novel polyimides were synthesized by Diels–Alder polymerization. Bisfuran (BF) was reacted with several bismaleimides containing the diglycidyl ether of bisphenol-A and bisphenol-F (epoxy segments) to obtain Diels–Alder polyadducts. These polyadducts were subsequently aromatized and imidized (i.e., cyclized) through carboxylic acid and amide group formation to yield polyimides. The synthesized polyadducts and polyimides were characterized by elemental analysis, spectral techniques, number average molecular weight (Mn), and thermal analysis. The ‘in situ’ glass fiber-reinforced composites were prepared and characterized for their mechanical, electrical, and chemical properties. These properties were compared with those of other reported polyimides. All the composites exhibited good mechanical and electrical properties, as well as excellent resistance to organic solvents and mineral acids. Bisphenol A ; Diglycidyl ether ; Epoxy ; Bisphenol ; Ether ; Polymerization ; Diels–Alder reaction ; Alder ; Organic chemistry ; Bisphenol S ; Chemistry ; Polymer chemistry ; Polymer science ; Materials science ; Polymer ; Botany ; Catalysis ; Biology Synthesis and properties of polymers
Authors: Imane Idris‐Halli | Norman Le Floch | Fazia Derridj | Henri Doucet
Source: Journal of Heterocyclic Chemistry (article, 2025-08-19)
Field: Chemistry — Organic Chemistry

Influence of Benzothiophene <scp>C2</scp>‐Substituents in Palladium‐Catalyzed Direct <scp>C3</scp>‐Arylation ABSTRACT In the context of Pd‐catalyzed CH bond arylation, the C2‐position of benzothiophenes has been demonstrated to exhibit the highest reactivity. However, when the C2‐position is not available, studies have shown that CH bond activation of the C3‐position becomes a viable alternative. This study investigates the influence of several C2‐substituents on benzothiophenes in the palladium‐catalyzed CH C3‐arylation reaction. The reaction was found to be compatible with hydroxymethyl, formyl, and acetyl substituents. Conversely, the desired coupling product was obtained in low yield in the presence of an ester substituent. For these reactions, a variety of aryl bromides bearing useful substituents, such as fluoro, trifluoromethyl, chloro, acetyl, nitrile, and ester, as well as heteroaryl bromides, were tolerated. Furthermore, a commercially available, air‐stable palladium catalyst and a cost‐effective base were utilized in these coupling reactions. Chemistry ; Benzothiophene ; Catalysis ; Palladium ; Organic chemistry ; Thiophene Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Catalytic Alkyne Reactions