jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Silvia González | Consuelo Mendoza Herrera | Lydia María Pérez Díaz | María L. Orea | J. Antonio Rivera-Márquez | Ximena Jaramillo-Fierro
Source: Molecules (article, 2025-04-16)
Field: Chemistry — Inorganic Chemistry

Computational Study on the Pd-Catalyzed Pathway for the Formation of (R)-Methyl-(2-Hydroxy-1-Phenylethyl)Carbamate The formation of (<i>R</i>)-methyl-(2-hydroxy-1-phenylethyl)carbamate through Pd(PPh<sub>3</sub>)<sub>4</sub>-catalyzed synthesis was investigated using computational methods to elucidate the reaction pathway and energetic feasibility. Density functional theory (DFT) calculations confirmed that the direct reaction between (<i>R</i>)-(-)-2-phenylglycinol and methyl chloroformate is not spontaneous, requiring a catalyst to proceed efficiently. The study proposes a detailed mechanistic pathway involving ligand dissociation, intermediate formation, and hydrogenation. The role of Pd(PPh<sub>3</sub>)<sub>4</sub> was examined, demonstrating its ability to stabilize reaction intermediates and facilitate key transformations, such as dehydrogenation and chlorine elimination. Two reaction pathways were identified, with Pathway 1 exhibiting a net energy of -84.7 kcal/mol and Pathway 2 showing an initial positive energy of 90.1 kcal/mol. However, the regeneration of key intermediates in Pathway 2 ultimately reduces the total reaction energy to -238.7 kcal/mol, confirming the feasibility of both routes. Computational results align with experimental NMR data, supporting the formation of the proposed intermediates. These findings provide valuable insights into catalyst optimization, suggesting that ligand modifications or alternative palladium-based catalysts could enhance efficiency. This study advances the understanding of Pd-catalyzed carbamate synthesis and offers a basis for future experimental and computational investigations. Chemistry ; Catalysis ; Dehydrogenation ; Dissociation (chemistry) ; Density functional theory ; Ligand (biochemistry) ; Reductive elimination ; Combinatorial chemistry ; Carbamate ; Palladium ; Computational chemistry ; Reaction mechanism ; Medicinal chemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis ; Catalytic C–H Functionalization Methods
Authors: Mitsuhiro Hirata | Yutaka Okuyama | Kosei Takenouchi | Go Matsuba | Makoto Takeishi
Source: Journal of Polymer Science (article, 2025-04-08)
Field: Chemistry — Organic Chemistry

Synthesis of Helical Aromatic Polyazomethines Consisting of Axially Dissymmetric Segments in the Main Chain ABSTRACT Aromatic polyazomethines were prepared by the polycondensation of axially dissymmetric aromatic diamines and aromatic dialdehydes. The polycondensation of axially dissymmetric ( R )‐ or ( S )‐binaphthyl‐2,2′‐diamines and aromatic dialdehydes in DMF at 100°C afforded wholly aromatic polyazomethines ( M n = 4600–7600), which are soluble in common solvents such as tetrahydrofuran. The combination of ( R )‐ or ( S )‐6,6′‐diamino‐2,2′‐dimethylbiphenyls and aromatic dialdehydes also yielded soluble wholly aromatic polyazomethines ( M n = 5500–12,000). Computational studies showed that the stable conformations of the polymers have one‐handed helical structures. The chiroptical properties of the obtained polyazomethines were investigated based on circular dichroism (CD) spectra. Axial symmetry ; Chemistry ; Chain (unit) ; Materials science ; Mathematics ; Physics ; Geometry Synthesis and Properties of Aromatic Compounds ; Synthesis and properties of polymers ; Supramolecular Chemistry and Complexes
Authors: Zokhida Rasuljon qizi Mamadaliyeva | Tolqinjon Abdusattor ogli Sattarov | Jamshid Mengnorovich Ashurov
Source: Theoretical & Applied Science (article, 2025-12-30)
Field: Chemistry — Organic Chemistry

STRUCTURE OF THE ZN(II) COMPLEX WITH 1,10-PHENANTHROLINE AND ?-(N-BENZOXAZOLIN-2-THIONE)PROPIONIC ACID The work describes the synthesis and crystal structure of a new mixed-ligand Zn(II) complex containing 1,10-phenanthroline and -(N-benzoxazolin-2-thione)propionic acid. The obtained compound, formulated as [Zn(phen)(BOP)(HO)]HO, was isolated in a stable individual form and characterized using singlecrystal X-ray diffraction. Zn(II) exhibits an NO coordination environment, including two N-donor atoms of phenanthroline, two carboxylate O-atoms and a coordinated water molecule. The supramolecular network is stabilized by O-HO hydrogen bonds involving an external water molecule. The structural features demonstrate the potential of benzoxazolin-based ligands in designing coordination systems of d-metals. Amino acid residue Inorganic and Organometallic Chemistry ; Metal complexes synthesis and properties ; Synthesis of Tetrazole Derivatives
Authors: Pragati A. Shinde | Qaisar Abbas | Mohammad Ali Abdelkareem | Rizwan Raza | A.G. Olabi
Source: Renewable and Sustainable Energy Technology (article, 2025-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphitic Carbon Nitride, Synthesis Strategies, Characteristics and Application as an Electrode for Advanced Rechargeable Battery Systems Electrochemical energy storage devices, particularly widely used rechargeable batteries, have attracted immense interest due to maturity in technology, ease of adaptability, technological diversity, superior energy density, high conversion efficiency and extensive accessibility of these systems. This has resulted in diversification of commercial applications of these devices ranging from portable consumer electronics to transportation. Less hazardous and abundant cell components are crucial for further broadening of their applicability for largescale applications such as grid-scale storage in a cost-effective and environmentally friendly manner. Electrode is a vital component of any battery systems and can significantly impact its performance. Therefore, it is imperative to investigate different electrode materials for leading rechargeable batteries. Key motivation of this study was to evaluate graphitic-C3N4 as a potential electrode material for advanced rechargeable battery systems since it is considered both cost-effective and environmentally friendly. Moreover, a two-dimensional layered structure of graphitic-C3N4 which is analogous of graphene has potential to enhance the energy storage performance of rechargeable batteries. During this study various synthesis strategies to produce graphitic-C3N4, with their advantages and disadvantages have been discussed. It’s application as an electrode material particularly for advanced/futuristic battery systems based on lithium-ion, lithium sulfur, sodium-ion and metal air batteries have also been covered comprehensively which makes this work rather distinctive. This study concluded that graphitic-C3N4 has immense potential to be an active material for battery systems. However, further work is required to optimize it’s structure, surface chemistry and hybridization with other promising active materials. Battery (electricity) ; Energy storage ; Environmentally friendly ; Electronics ; Electrode ; Lithium metal ; Graphene Supercapacitor Materials and Fabrication
Authors: Carmen L. M. Henel | E. G. Michel | Devin Zeitler | Olaf Hübner | Elisabeth Kaifer | Hans‐Jörg Himmel
Source: Chemistry - A European Journal (article, 2025-12-12)
Field: Chemistry — Organic Chemistry

Triggering and Preventing Cyclization of <i>o</i> ‐Amino‐Guanidinobenzenes to 2‐Amino‐Benzimidazoles Aromatic compounds in which a primary or secondary amino group is positioned next (in ortho position) to a guanidino group have been reported as intermediates in a variety of reactions, but are generally prone to cyclization to give 2-amino-imidazoles. Here, we present a comprehensive analysis, based on experiments and quantum-chemical calculations, of the stability and reactivity of these compounds. It is shown that cyclization reactions are triggered by Brønsted and Lewis acids. The analysis discloses strategies allowing to prevent cyclization by careful choice of the guanidino group and/or substituent at the amino group. The results of this analysis allowed the synthesis of first unsymmetrical diguanidinobenzene molecules and coordination compounds with o-amino-guanidinobenzene ligands, paving the way for the development of aromatic compounds with adjacent amino and guanidino groups as a versatile class of redox-active organic molecules. Substituent ; Reactivity (psychology) ; Molecule ; Amino acid ; Group (periodic table) ; Functional group ; Primary (astronomy) Chemical Reaction Mechanisms ; Synthesis of heterocyclic compounds ; Marine Sponges and Natural Products
Authors: Yali Huang | Xingjie Hu | Zhimou Yang | Bing Xu
Source: Chemistry - An Asian Journal (article, 2025-11-14)
Field: Materials Science — Biomaterials

Enzyme‐Instructed Self‐Assembly for Cellular Supramolecular Chemistry Enzyme-instructed self-assembly (EISA) uses endogenous enzymatic activity to convert soluble precursors into self-assembling species, enabling the spatiotemporal formation of supramolecular nanostructures directly within cellular environments. Unlike other supramolecular strategies triggered by pH, redox, or light, EISA leverages the inherent spatial localization and dynamic kinetics of enzymes to achieve precise, context-dependent control over where and when assembly occurs. While previous reviews have summarized EISA's mechanisms and biomedical applications, this perspective positions EISA as a conceptual framework for supramolecular chemical biology-emphasizing its role in mimicking higher-order protein assemblies and in bridging molecular design with cellular function. We discuss how EISA enables programmable conformational and morphological switching, the creation of growth factor-mimicking assemblies, and the in situ formation of artificial supramolecular architectures inside or around cells. By highlighting EISA as a catalytic strategy for constructing functional supramolecular systems in vivo, this perspective outlines a new direction for integrating enzymatic control with nanoscale self-organization in cellular supramolecular chemistry, generalizing EISA beyond alkaline phosphatases to programmable multi-enzyme networks, and thereby advancing adaptive biomaterials, programmable therapeutics, and synthetic cellular machines. Supramolecular chemistry ; Bridging (networking) ; Supramolecular catalysis ; Supramolecular assembly ; Cellular adaptation ; Synthetic biology ; Nanostructure Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Hydrogels: synthesis, properties, applications
Authors: Jongseo Kim | Seong Huh
Source: Dalton Transactions (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Photoluminescence and photoredox catalytic properties of cationic Ru(<scp>ii</scp>) polypyridine complexes encapsulated within an InTATB metal–organic framework The nanoscale environment within the void spaces of metal-organic frameworks (MOFs) can significantly influence the photoredox catalytic activity of encapsulated visible-light photoredox catalysts (PCs). To compare two isostructural PC@In-MOF systems, three cationic Ru(II) polypyridine complexes were successfully encapsulated within the mesoscale channels of the anionic framework of InTATB (H<sub>3</sub>TATB = 4,4',4''-<i>s</i>-triazine-2,4,6-triyltribenzoic acid), which features a doubly interpenetrated framework structure. This encapsulation yielded three heterogenized visible-light PCs, RuL<sub>3</sub>@InTATB, where L = 2,2'-bipyridine (bpy), 1,10-phenanthroline (phen), or 2,2'-bipyrazine (bpz). A simple cation-exchange process partially replaced the NEt<sub>4</sub><sup>+</sup> counter-cations in the as-prepared InTATB with the cationic Ru(II) polypyridine complexes. The TATB<sup>3-</sup> linker contains a central triazine unit, a strong electron acceptor, which can engage in intermolecular π-π interactions with one of the three ligands of the [RuL<sub>3</sub>]<sup>2+</sup> complexes. This electronic interaction makes InTATB a more favorable MOF host for stabilizing the excited state of Ru(II)* polypyridine complexes, compared to the previously studied isostructural MOF, InBTB (H<sub>3</sub>BTB = 1,3,5-benzenetribenzoic acid), which features a central phenyl donor. The photoluminescence (PL) spectra and PL lifetimes of the three RuL<sub>3</sub>@InTATB systems were investigated. In all cases, the PL lifetimes were significantly extended compared to those of the corresponding free [RuL<sub>3</sub>]<sup>2+</sup> complexes. The photoredox catalytic activity was evaluated using the aza-Henry reaction of 2-phenyl-1,2,3,4-tetrahydroisoquinoline (THIQ) under visible light at room temperature (RT). The RuL<sub>3</sub>@InTATB systems exhibited higher conversion rates and enhanced product selectivity compared to their RuL<sub>3</sub>@InBTB counterparts, likely due to their extended PL lifetimes. These heterogenized systems also demonstrated strong catalytic performance in the visible-light-driven aerobic oxidation of benzyl halides in the presence of an auxiliary organocatalyst, also under mild conditions at RT. Cationic polymerization ; Photoluminescence ; Metal-organic framework ; Chemistry ; Ruthenium ; Catalysis ; Photochemistry ; Metal ; Photoredox catalysis ; Polymer chemistry ; Combinatorial chemistry ; Materials science ; Photocatalysis ; Organic chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Radical Photochemical Reactions
Authors: Seetaramswamy Seepana | Vikas Verma | Pankaj Sharma | Jaya Sharma | Nuggehalli M. Ravindra
Source: International Journal of Pharmacognosy and Chemistry (article, 2025-11-04)
Field: Chemistry — Organic Chemistry

Indole as a biological scaffold: a comprehensive review 3-amino indole derivatives are a significant class of heterocyclic compounds in organic synthesis, known for their diverse applications in medicinal chemistry. Recent advancements in their synthesis have led to methods that enhance yield and efficiency, making these derivatives more accessible for research and pharmaceutical novel drug development. For decades, researchers have concentrated on generating indole heterocyclic molecules with novel biological and pharmacological features based on available and emerging information. Because of their beneficial bioactivities, we have discussed various bioactive indoles and their biological activities in this review paper. Indole test ; Drug discovery ; Biological activity ; Yield (engineering) ; Drug Synthesis of Indole Derivatives ; Synthesis and bioactivity of alkaloids ; Chemical Reaction Mechanisms
Authors: Supriya Bera | Riddhi Datta | A.M. Ahmed | Arindam Dey | Shibsankar Mondal | Tushar Kanti Mukherjee | Partha Halder | Debajyoti Pramanik | Debobrata Sheet
Source: Chemistry - An Asian Journal (article, 2025-06-23)
Field: Chemistry — Organic Chemistry

Selective Sulfide Oxidation with Hydrogen Peroxide Catalyzed by a Silica‐Supported Polypyridyl‐Iron Complex Inspired by biomimetic models of non-heme iron oxygenase, an iron(II)-complex ligated by a polypyridyl ligand (TPAN) has been covalently anchored onto silica beads to exploit its oxidation capabilities towards sulfide oxidation in the presence of hydrogen peroxide as an oxidant. The prepared catalyst [Fe-TPAN@SiO<sub>2</sub>] was characterized by Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), and X-ray photoelectron spectroscopy (XPS). The silica-supported catalyst, measuring under 300 nm in size as observed via transmission electron microscopy (TEM), showed outstanding selectivity in the mono-oxygenation of sulfides, yielding the corresponding sulfoxides with high efficiency. The immobilized catalyst showed far better conversion as compared to the analogous homogeneous complex. The catalyst could be isolated and reused up to six cycles without losing the activity-selectivity profiles. A simultaneous involvement of an iron-oxygen intermediate and a Fenton-type process is proposed, with the former presumed to be the dominant oxidation pathway. Hydrogen peroxide ; Sulfide ; Chemistry ; Catalysis ; Hydrogen sulfide ; Inorganic chemistry ; Organic chemistry ; Sulfur Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions ; Vanadium and Halogenation Chemistry
Authors: Kaidan Yang | Fabrice Morlet-Savary | Céline Dietlin | Michael Schmitt | Xiaotong Peng | Margot Manivel | Louis Hospital | Jing Zhang | Sandra Schlögl | Jean‐Patrick Joly | Pu Xiao | Jacques Lalevée
Source: Macromolecules (article, 2025-08-12)
Field: Materials Science — Materials Chemistry

Dexter Energy Transfer-Enabled Biobased Oxime Ester-Photosensitizer System for Rapid Visible-Light/Sunlight-Induced Photocuring and 3D Printing Photopolymerization continues to attract significant interest due to its environmental benefits, precise spatial–temporal control, and energy efficiency. In this study, we report a novel two-component photoinitiating system comprising a synthesized oxime ester derived from biobased carvone and a thioxanthone derivative photosensitizer (isopropylthioxanthone), which effectively addresses the inherent limitations of oxime esters under visible light. Mechanistic investigations, including steady-state photolysis, fluorescence quenching, electron spin resonance spectroscopy, laser flash photolysis, and computational analysis, demonstrate that Dexter triplet–triplet energy transfer is the dominant activation pathway, with a secondary contribution from photoinduced electron transfer. This synergistic mechanism facilitates rapid N–O bond cleavage and decarboxylation, leading to high photopolymerization efficiency under both visible-light and low-intensity solar irradiation. Importantly, the system exhibits excellent storage stability and broad applicability across various 3D printing technologies, including digital light processing, liquid crystal display, and direct laser writing. These findings advance the understanding of visible-light-driven radical generation via dual-energy and electron-transfer mechanisms and provide a promising platform for the development of next-generation photopolymerization-based manufacturing processes. Photosensitizer ; Sunlight ; Visible spectrum ; Photochemistry ; Oxime ; Energy transfer ; Light energy ; Materials science ; Chemistry ; Transfer printing ; Polymer chemistry ; Photopolymer ; Optics ; Optoelectronics ; Organic chemistry ; Composite material ; Polymer ; Physics Photochromic and Fluorescence Chemistry ; Photopolymerization techniques and applications ; Nanoplatforms for cancer theranostics
Authors: Yejun Guan | Hongqing Li | Yang Ju | Dingyue Hu | Saisai Yu | Ming Liu
Source: Aggregate (article, 2025-09-10)
Field: Chemistry — Inorganic Chemistry

Ion–Dipole Interaction‐Driven Assembly of Silicate Cages ABSTRACT The interactions between building units govern both the structural integrity and processability of porous materials. This study introduces a new class of porous framework materials constructed through precisely modulated ion–dipole interactions, which overcome the challenges posed by the strong solvation effects and non‐directionality of alkali metal ions. We employ an assembly strategy employing anionic silicate R[SiO 4 ] − clusters as structural units, where their high charge density and optimal Lewis basicity enable efficient cation binding, even in competitive solvent environments. Single crystal X‐ray diffraction (SCXRD) reveals well‐defined silicate cage‐based framework architectures, while comprehensive characterization demonstrates the simultaneous retention of molecular‐scale host‐guest recognition in solution and framework‐level gas adsorption properties in the solid state. One of the silicate cage‐based framework, MeSi‐K , exhibits exceptional separation potential for C 2 H 2 /C 2 H 4 with an IAST selectivity reaching as high as 7.2, benefiting from electrostatic interactions and π‐complexation between C 2 H 2 and the alkali metal ions. The crystallinity porous solid, exhibiting selective gas separation performance, can be easily regenerated through solvent removal. This work establishes a new paradigm for utilizing ion–dipole interactions to construct porous materials, opening exciting possibilities for developing multifunctional materials with tailored properties. Silicate ; Crystallinity ; Porosity ; Alkali metal ; Adsorption ; Selective adsorption ; Solvent ; Solvation ; Porous medium Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Chemical Synthesis and Characterization
Authors: Dalmn Yaseen Taha | Ibrahim S. Ahmed | Tawfeeq W. Mohammed
Source: Journal of Engineering and Technological Sciences (article, 2025-01-31)
Field: Materials Science — Polymers and Plastics

The Effect of Chain Tacticity on the Thermal Conductivity of Isotactic and Syndiotactic Polystyrene This study looks into the influence of tacticity on the heat conduction through isotactic and syndiotactic polystyrene. The experimental work includes the collection of five different batches of polystyrene pellets with different tacticity. The molecular weight, isotacticity index and coefficient of thermal conductance were measured using gel permeation chromatography (GPC), nuclear magnetic resonance (NMR) and thermal conductivity apparatus, respectively. The results have indicated that there are relationships between these parameters for certain conditions. The obtained data show that isotacticity index enhanced by increasing the molecular weight of polystyrene. Subsequently, the isotacticity index affected the value of thermal conductivity of polystyrene. It was observed that the decrease of isotacticity in the syndiotactic polystyrene leads to reduce its thermal conductivity by 15-20%. But, the thermal conductivity of syndiotactic polystyrene is still higher than that of isotactic mode by 30-40% in average. The NMR analysis shows that the presence of random phenyl groups in the polymer decreases its isotacticity Tacticity ; Polystyrene ; Materials science ; Thermal conductivity ; Composite material ; Chain (unit) ; Polymer chemistry ; Polymer ; Physics ; Polymerization Polymer crystallization and properties ; Fiber-reinforced polymer composites ; Polymer Nanocomposites and Properties