jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Michael J. Trenerry | Eryck Garcia L. | Alex Lovstedt | Lauren E. Way | Jan-Niklas Boyn | Gwendolyn A. Bailey
Source: ChemRxiv (preprint, 2025-06-26)
Field: Materials Science — Materials Chemistry

Sterically Directed, Site-Preferential Selenization of Discrete Copper Sulfide Nanoclusters The controlled incorporation of selenide ions into metal sulfide phases is of great interest to chemists and engineers because of the numerous potential uses of sulfoselenide materials for energy storage and catalysis. However, the need for high-performing devices places stringent demand on compositional and site control in these materials. Herein, we study selenide incorporation into the soluble phosphine-supported copper sulfide nanoclusters [Cu12S6(dppo)4] (1-S: dppo = 1,8-bis(diphenylphopshino)octane) using Se(SiMe3)2 as a selenide source. Selenization occurs preferentially at the [Cu4S4] “equator” sites of the prolate core, with favored retention of sulfides in the apical [Cu4S] positions as judged by X-ray crystallography studies. DFT studies indicate that the site preference arises from the greater steric accessibility of the equatorial sites located under the flexible octane bridges relative to the apical sites covered by four P–Ph moeities, which gives rise to thermodynamic energy differences of ~5 kcal/mol. Further solution studies of [Cu12E6(dppo)4] 1-E (E = S,Se) elucidate key differences between the core structures and ligand flexibility in solution. While 77Se NMR studies indicate that 1-Se maintains its prolate core solution, variable-temperature NMR analysis suggest that the dppo ligand is significantly more flexible in 1-Se than 1-S as a result of the larger size of Se, which results in inward puckering of the Se–Cu–Se linkages in the [Cu4Se4] equator. The puckering provides additional room for flexion and rotation of the octane arm and likely contributes to the thermodynamic site preference of selenization. These findings suggest powerful means of tuning metal chalcogenide structure and function via fine tailoring of selenide positioning. Nanoclusters ; Sulfide ; Copper ; Copper sulfide ; Steric effects ; Chemistry ; Metallurgy ; Materials science ; Nanotechnology ; Stereochemistry Nanocluster Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Quantum Dots Synthesis And Properties
Authors: M. W. Schaefer | Irene Morales | Sebastian Polarz
Source: ChemRxiv (preprint, 2025-06-25)
Field: Materials Science — Materials Chemistry

Self-assembly of magnetite nanorods into superchain-like ordered superstructures with antiparallel spin alignment The self-assembly of anisotropic magnetite colloidal nanorods into ordered structures allows to obtain novel materials with new functionalities, stemming from the interaction and arrangement of the individual nanoparticles within the assembly and the resulting collective and direction-dependent properties. To succeed, high-quality, reproducible and tunable magnetite nanorod synthesis are needed, as well as meticulously designed assembly protocols to prevent random aggregation driven by the strong interparticle interactions. In this work, we present an improved and versatile method to obtain magnetite nanorods with different lengths but similar aspect ratios and use them as building blocks for the obtention of ordered assemblies. By using a liquid-liquid interface evaporation method and without the application of any external magnetic field, we achieve novel superstructures composed of superchains of magnetite nanorods aligned side-by-side. The superchains are hereby formed by antiparallel aligned dipoles and can be obtained with nanorods of different sizes by adjusting the assembly conditions. Without the need of a silica shell to obtain this alignment, and given the highly direction dependent magnetic properties, the close interparticle contact offers exciting perspectives for magnetoelectrical applications. Antiparallel (mathematics) ; Nanorod ; Magnetite ; Materials science ; Condensed matter physics ; Nanotechnology ; Crystallography ; Chemistry ; Physics ; Magnetic field ; Metallurgy Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications
Authors: Wei Li | Haoyang Li | Yuxiao Zhang | Fanfei Meng | Jie Liu | Dongxu Cui | Xin-Long Wang | Zhong‐Min Su | Chunyi Sun
Source: Nano Research (article, 2025-11-07)
Field: Materials Science — Materials Chemistry

Precise engineering of highly stable titanium-oxo clusters: From synergistic co-assembly to electrochemical detection Primitive reaction synergy is an effective strategy to construct complex assemblies, but the exploration is still in its infancy. Here, we report an organic-inorganic co-assembly method involving controlled dehydration condensation between boric acid and pyrazole which enables the precise synthesis of five titanium-oxo clusters (TOCs) with two distinct titanium-oxo cores. The parallelepiped Ti<sub>8</sub>O<sub>8</sub> core which constructed from the mono-dehydration product (H<sub>2</sub>R<sup>1</sup>Bpz<sub>2</sub>O) with multiple <em>μ</em><sub>3</sub>-O bridges exhibited enhanced structural stability and induced conformational distortion for open metal site exposure. Crucially, the tetrahedral Ti<sub>4</sub>O<sub>6</sub> core which was capped with <em>C</em><sub>3<em>v</em></sub>-symmetric pyrazolylborate ligands (HR<sup>2</sup>Bpz<sub>3</sub>) via the first-reported in situ bis-dehydration exhibited unprecedented acid/base stability (pH tolerance: -0.778–15.079), surpassing all prior TOCs. Mechanistic studies, supported by stepwise balanced chemical equations, reveal water’s dual role in pyrazolylborate formation: mediating dehydration condensation and cluster nucleation, thus bridging organic-inorganic co-assembly. As a biosensor, <strong>2,4-2FTi<sub>8</sub>@rGO/GCE</strong> electrode delivers benchmark electrochemical performance for chlorogenic acid (CGA), featuring ultrahigh sensitivity (9.486 μA μM<sup>-1</sup>), nanomolar detection limit (6.59 nM) and a wide linear range (0.1–140 μM). It represents one of the few examples that simultaneously integrates all these key performance advantages. Theoretical calculations indicate that the stronger adsorption of <strong>2,4-2FTi<sub>8</sub></strong> toward reaction species leads to its better electrochemical detection performance than <strong>MeBTi<sub>4</sub></strong>. This work establishes a synthetic paradigm for TOCs via organic-inorganic co-assembly and highlights their electrochemical sensing potential. Electrochemistry ; Electrode ; Cluster (spacecraft) ; Chemical stability ; Adsorption ; Condensation ; Condensation reaction Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Supramolecular Chemistry and Complexes
Authors: Kylian Hallavant | Antonella Esposito | Bénédicte Bakan | Denis Lourdin | Allisson Saiter
Source: Polymer (article, 2025-11-07)
Field: Materials Science — Polymers and Plastics

Crystallization behavior of co-polyesters based on hydroxy fatty acids extracted from tomato peel agro-wastes This work investigates the crystallization behavior of bio-based slightly crosslinked polyester networks synthesized from long-chain hydroxy fatty acids. The crystallization kinetics and the melting behavior were assessed using a combination of modulated-temperature differential scanning calorimetry (MT-DSC) and fast scanning calorimetry (FSC). The characterization of the crystalline phases was performed by X-ray diffraction (XRD) and polarized-light optical (POM) microscopy. A methodology based on calorimetric investigations was used, allowing to estimate the theoretical value of the melting enthalpy of the initial cutin monomers as well as of the derived co-polyester networks. The results obtained by this method allowed to estimate the crystalline content . The combination of XRD and calorimetric analyses evidenced the existence of polymorphs with different stabilities over time at room temperature, characterized by a monotropic transition from the metastable crystal phase (α-phase) to more stable crystal phases (β’and β-phases) depending on the crystallization time accorded to the monomers and the crosslinked co-polyesters. This work delves deeper into the complex crystallization behavior of biobased polyesters, which could eventually allow a better control over the properties of these materials. • Melting behavior of bio-based slightly crosslinked polyester networks • Theoretical value of melting enthalpy of the initial cutin monomers • Theoretical value of melting enthalpy of the derived co-polyester networks • Determination of the crystalline content Differential scanning calorimetry ; Crystallization ; Enthalpy ; Cutin ; Monomer ; Polyester ; Calorimetry ; Crystal (programming language) Polymer composites and self-healing ; biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites
Authors: Min Qin | Desheng Li | Wenqian Liu | Yi‐Han Liao | Liting Tan | He Bai | Can Liu | Ming Wang | Yiliang Wang
Source: Communications Chemistry (article, 2025-11-21)
Field: Chemistry — Organic Chemistry

Stereoselective self-assembly of cis- and trans- [Pt2L2] metallacycles via geometrically-asymmetric 90o Pt(II) acceptors Stereoselective synthesis of cis- and trans- configurations remain challenging in molecular systems. Here, asymmetric 90<sup>o</sup> Pt(II) acceptors enable stereoselective coordination-driven self-assembly of configuration-specific [Pt<sub>2</sub>L<sub>2</sub>] metallacycles. The coordination of trimethylphosphine or triethylphosphine (PR<sub>3</sub>) and phosphangulene (Phang) to the Pt(II) centers yielded two asymmetric cis-PtCl<sub>2</sub>(PR<sub>3</sub>)(Phang) complexes. Upon ligand exchange, these acceptors assemble with the bispyridyl ligands to form statistical mixtures of cis- and trans- metallacycles. Stereoselective self-assembly is achieved by modifying the bis-pyridyl ligand with N-ortho-bismethyl groups, leveraging intramolecular C-H···π interactions with Phang, steric effects, and 90<sup>o</sup> Pt(II) heteroligation to selectively generate trans- or cis- isomers. The stereochemistry is confirmed by NMR spectrometry, investigation of the mass spectrometry, density functional theory calculations, and single-crystal X-ray diffraction. Notably, hierarchical self-assembly in the crystalline state revealed stark structural divergences between trans- and cis- metallacycles, offering key insights into stereo-controlled supramolecular design. Stereoselectivity ; Intramolecular force ; Steric effects ; Ligand (biochemistry) ; Supramolecular chemistry Supramolecular Chemistry and Complexes ; Organometallic Complex Synthesis and Catalysis ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
Authors: Yutong Li
Source: MATEC Web of Conferences (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gold Nanoparticles: Preparation, Properties, Functionalization and Application Gold nanoparticles (AuNPs) are a type of nano-scale gold particles with diameters ranging from 1 to 100 nanometers. These nanoparticles have three main characteristics. First of all, they have a high electron density, which enables them to be clearly visible under an electron microscope. Secondly, it has a significant dielectric response and can strongly react to the applied electric field. Thirdly, they have highly efficient catalytic activity, which can promote specific chemical reactions. These characteristics enable them to selectively bind to biological macromolecules such as proteins and DNA, while fully maintaining the natural structure and functional activity of these molecules. Due to its unique size, shape, characteristics and wide range of potential applications, it plays an important role in science and tecnology. In recent years, the research of gold nanoparticles and its new application have been carried out inland and abroad. In addition, remarkable progress has been made concerning with the preparation, properties, functionalization and application of AuNPs. Therefore, this paper mainly studies the preparation and characteristics of gold nanoparticles and summarizes its applications in life. Surface modification ; Colloidal gold ; Nanoparticle ; Nanotechnology ; Materials science ; Chemical engineering ; Engineering Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Nanocluster Synthesis and Applications
Authors: Silvia Nuti | Carlos Lodeiro
Source: Translational Chemistry – An Interface Journal (article, 2025-12-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Colloidal Metallic Nanoparticles: An Introduction to Concepts and Properties Metallic nanoparticles (NPs) exhibit size- and shape-dependent properties that have positioned them at the forefront of nanoscience and nanotechnology. Their synthesis spans top-down and bottom-up approaches, including direct, seed-mediated, and composite strategies, each offering distinct advantages and limitations. Understanding nucleation, growth, and stabilization processes is essential to control morphology and functionality, which in turn govern their optical, catalytic, and biological behaviours. This introductory review provides a didactic overview of metallic NPs synthesis, highlighting the connection between structure and properties. Integrating historical context, theoretical principles, and practical examples, this review outlines the key concepts linking the synthesis, structure, and behaviour of metallic NPs. Nanoparticle ; Key (lock) ; Connection (principal bundle) ; Mechanism (biology) ; Metal Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Quantum Dots Synthesis And Properties
Authors: Thamara V. Salazar-Barrientos | Christopher P. Forfar | Paul G. Hayes
Source: Molbank (article, 2025-11-14)
Field: Chemistry — Organic Chemistry

Trichloro[2,5-bis[N-(4-isopropylphenyl)-P,P-diisopropylphosphorimidoyl-κN]pyrrole-κN]zirconium(IV)·Benzene A new zirconium trichloride complex, supported by a monoanionic, pyrrole-based bisphosphinimine NNN-pincer ligand, [LZrCl3] (L = 2,5-[iPr2P=N(4-iPrC6H4)]2NH(C6H2) (1), is reported. Comparison with a related iminopincer complex reveals significant differences in bond lengths and angles between the atoms around the metal centre, largely due to the more electron donating phosphinimine (R3P=NR (R = alkyl, aryl)) functionality. The P=N bonds in complex (1•benzene) are longer than in the proteo ligand HL (L = 2,5-[Ph2P=N(4-iPrC6H4)]2NH(C6H2)), which is consistent with phosphinimine coordination to a metal. This is the only reported zirconium complex with this specific ligand scaffold; no analogous complexes have been reported for other group 4 metals. This structure expands the library of Zr pincer complexes that bear tridentate ligand frameworks and sets the stage for the preparation of related complexes. Ligand (biochemistry) ; Zirconium ; Pincer ligand ; Pincer movement ; Group (periodic table) ; Bond length Organometallic Complex Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds ; Radiopharmaceutical Chemistry and Applications
Authors: Mikhail N. Anisimov | Maksim А. Boichenko | Anton A. Sivachev | A. N. Romanov | Ilya A. Lifshits | Marina Janibekova | Vadim V. Mustyatsa | Julia N. Borzunova | Andrey Yu. Plodukhin | Vitaly V. Shorokhov | В. А. Тафеенко | Иван А. Андреев | Нина К. Ратманова | Sergey S. Zhokhov | Olga I. Kechko | Alexander А. Makarov | Vladimir A. Mitkevich | Ivan A. Vorobjev | Igor V. Trushkov | Оlga А. Ivanova | Nikita B. Gudimchuk
Source: ChemRxiv (preprint, 2025-01-21)
Field: Chemistry — Organic Chemistry

A coumarin-30-based method for identification of tubulin ligands with diverse binding sites Tubulins are among the most successful targets for cancer chemotherapy. However, the emergence of drug resistance stimulates the continuous search for novel chemotherapeutics. Here, we discover that coumarin-30, a widely available laser dye, binds to the colchicine site of tubulin and inhibits microtubule dynamics and cancer cell division at submicromolar concentrations. By combining coumarin-30 as a fluorescent probe with the microscale thermophoresis approach, we develop a versatile assay for detecting tubulin–ligand interactions and simultaneously sorting ligands into binders of the colchicine site versus other protein pockets. The assay’s performance is demonstrated on a wide panel of compounds. Using this methodology, we identify several potent tubulin polymerization inhibitors and determine their binding sites. The results are verified with studies of microtubule dynamics in vitro and the cell cycle in cancer cell culture. Thus, the coumarin-30-based assay is a fast, accurate, and cost-effective method for characterizing tubulin ligands with diverse binding pockets. Coumarin ; Identification (biology) ; Tubulin ; Chemistry ; Combinatorial chemistry ; Binding site ; Computational biology ; Computer science ; Biochemistry ; Biology ; Microtubule ; Organic chemistry ; Cell biology ; Botany Synthesis and biological activity ; Computational Drug Discovery Methods ; 14-3-3 protein interactions
Authors: Nadezhda M. Mikova | Ivan P. Ivanov | А. М. Жижаев | Boris Nikolayevich Kuznecov
Source: chemistry of plant raw material (article, 2025-09-15)
Field: Chemistry — Spectroscopy

SYNTHESIS AND PROPERTIES OF CARBON GELS BASED ON PINE AND CEDAR POLYPHENOLS New methods for obtaining porous carbon gels by carbonization of corresponding organic xerogels synthesized by sol-gel condensation of polyphenols (tannins and ethanol lignin) of pine and cedar with various crosslinking agents (formaldehyde, glutaraldehyde and furfuryl alcohol) in a weight ratio of 1:1.5 are proposed. The influence of the nature and composition of the initial components on the formation of the porous structure, apparent density and adsorption properties of carbon gels is established. A comparison of the characteristics of the porous structure of tannin-formaldehyde and tannin-furfuryl carbon gels obtained under the same conditions from tannins isolated from different types of tree bark - pine and cedar is made. Among the tannin-formaldehyde gels, the carbon gel obtained using cedar tannins has the highest specific surface area (540 m2/g), while the surface area of ​​the gel from pine tannins does not exceed 184 m2/g. The carbon tannin-furfuryl gel based on pine tannins has the highest specific surface area (585 m2/g) and pore volume (0.7 cm3 / g). The use of glutaraldehyde for crosslinking cedar tannins leads to a decrease in the specific surface area of ​​the carbon gel to 377 m2/g compared to the tannin-formaldehyde gel. The addition of lignin to pine tannins contributes to an increase in the specific surface area of ​​the carbon tannin-formaldehyde gel by 2.6 times (from 184 m2/g to 482 m2/g). Using low-temperature nitrogen adsorption and scanning electron microscopy methods, it was found that when lignin macromolecules are introduced into the composition of tannin-formaldehyde gel, the size of the particles that form the carbon gel matrix increases, as does the size of the resulting pores. Carbonization ; Carbon fibers ; Adsorption ; Lignin ; Specific surface area ; Bark (sound) ; Glutaraldehyde ; Nitrogen ; Furfuryl alcohol Aerogels and thermal insulation ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Sema Karslıoğlu | Gökhan Yilmaz | Remzi Becer
Source: Necmettin Erbakan Üniversitesi Fen ve Mühendislik Bilimleri Dergisi (article, 2025-12-31)
Field: Chemistry — Organic Chemistry

Cationic Ring Opening Polymerization of 2-Ethyl-2-Oxazoline Monomer Using 2-Adamantyl Tosylate Initiator Katyonik halka açılma polimerizasyonu (CROP) ile sentezlenen Poli(2-alkil/aril-2-oksazolin) (POx) polimerleri, biyouyumlulukları, gizlenme (stealth) özellikleri ve ayarlanabilir yapısal karakteristikleri nedeniyle önemli derecede ilgi çekmektedir. Bu çalışmada, 2-adamantil tosilat (AdTos) başlatıcısı kullanılarak poli(2-etil-2-oksazolin) (PEtOx) polimerizasyonunun kinetik özellikleri araştırılmıştır. Polimerizasyon mekanizması, monomer dönüşümü, molekül ağırlığı değişimi ve dispersite analizleri ile incelenmiş ve polimerizasyonun psödo-birinci dereceden kinetik ile gerçekleşen, iyi kontrollü bir süreç olduğu ortaya konulmuştur. Deneysel sonuçlar, teorik ve deneysel molekül ağırlıkları arasında güçlü bir korelasyon olduğunu göstermiş; zincir transferi ve sonlanma reaksiyonlarının minimum düzeyde gerçekleştiği, yaşayan bir polimerizasyon mekanizmasını doğrulamıştır. Ayrıca jel geçirgenlik kromatografisi (GPC) ve matriks destekli lazer desorpsiyon/iyonizasyon uçuş zamanlı kütle spektrometresi (MALDI-ToF MS) analizleri ile polimer zincirlerinin homojen bir büyüme gösterdiği ve uç grup bütünlüğünün korunduğu kanıtlanmıştır. Bu bulgular, katyonik halka açılma polimerizasyonuna yönelik genel bilgi birikimine katkı sağlamakta ve AdTos’un kontrollü moleküler mimariye sahip, iyi tanımlanmış PEtOx polimerlerinin sentezlenmesinde etkili bir başlatıcı olduğunu ortaya koymaktadır. Cationic polymerization ; Monomer ; Ring-opening polymerization ; Polymerization ; Polymer Advanced Polymer Synthesis and Characterization ; Carbon dioxide utilization in catalysis ; biodegradable polymer synthesis and properties
Authors: Suyong Choi | Sungeun Kang | K Lee | Jiwon Bang
Source: Small Methods (article, 2025-12-26)
Field: Materials Science — Materials Chemistry

Tuning the Morphology of Self‐Assembled Au Nanocluster Sheets by Controlling Solvent–Ligand Interactions The precise assembly of colloidal nanoparticles into ordered 2D structures remains challenging due to complex interparticle interactions and variable particle size, shape, and surface chemistry. Herein, we present a facile strategy for the 2D self-assembly of atomically precise Au nanoclusters protected by dodecanethiolate ligands into freestanding monolayer sheets under ambient conditions. The solvent polarity is modified to control interligand and solvent-ligand interactions, successfully tuning the morphology of the nanocluster superstructures without templates or annealing. In non-polar solvents, the extended alkyl ligands promote directional dipole-dipole alignment into 1D chains, which laterally interdigitate into well-ordered 2D nanosheets. In low-polarity solvents, the reduced solvophilicity enhances lateral cohesion, forming larger sheets with smooth edges. In contrast, high-polarity solvents induce collapsed ligand conformations and random aggregation; however, heating supplies sufficient thermal energy to improve ligand flexibility and solvation, enabling reassembly into ordered 2D structures upon cooling. Furthermore, the post-synthesis addition of acetone and oleylamine as secondary ligands induced edge folding and sheet rolling, respectively. This approach underscores the potential of rationally tuning nanoscale interactions to achieve colloidal assemblies with precise structures. Oleylamine ; Nanoclusters ; Ligand (biochemistry) ; Nanoparticle ; Monolayer ; Morphology (biology) ; Colloid ; Template ; Particle (ecology) Nanocluster Synthesis and Applications ; Surface Chemistry and Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications