jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Margherita Gazzotti | Manuel Orlandi | Sergio Rossi | Laura Raimondi | Maurizio Benaglia
Source: ChemistryEurope (article, 2025-08-28)
Field: Chemistry — Organic Chemistry

Next‐Gen Catalysts: Introducing C <sub>2</sub> Symmetrical Chiral Phosphoric Acids on a Decahydroquinoxaline Scaffold Chiral phosphoric acids (CPAs) have found extensive application in many chemical transformations, becoming invaluable tools for synthesizing pharmaceuticals and natural products. This study introduces a novel class of CPAs based on a chiral decahydroquinoxaline scaffold. The synthetic strategy for the construction of the chiral backbone involves as a key step a completely stereoselective pinacol coupling of Salen‐like bisimines, obtained by condensation of different aromatic aldehydes with enantiopure trans ‐1,2‐diaminocyclohexane. By using two different approaches, a small library of novel CPAs is synthesized, which are successfully employed to catalyze the Friedel–Crafts addition of indoles to N ‐tosylimines, yielding the desired enantioenriched products in high yield and up to 97% ee . The new enantiopure Brønsted acids are highly tunable, can be efficiently prepared in four steps from inexpensive materials, and exhibit high chemical and stereochemical efficiency, in some instances exceeding results obtained from traditional CPAs based on binaphthol scaffolds. Scaffold ; Catalysis ; Phosphoric acid ; Materials science ; Chemistry ; Organic chemistry ; Computer science ; Database Asymmetric Synthesis and Catalysis ; Chemical Synthesis and Analysis ; Asymmetric Hydrogenation and Catalysis
Authors: Philip Putze | Tobias Ritschel | Paul Chekhonin | J. Geck | Daniel Wolf | Alexey A. Popov | B. Büchner | Peer Schmidt | Silke Hampel
Source: Nanoscale Horizons (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Creating chirality in WSe<sub>2</sub> through screw dislocations by chemical vapor transport Screw dislocation-driven nanostructures of two-dimensional transition metal dichalcogenides (2D TMDs) can feature chirality that enables prominent asymmetric optical properties. One of the outstanding representatives is WSe<sub>2</sub> as it can exhibit intriguing new size and shape-dependent chemical and physical properties compared to its bulk counterpart. Crystal growth control in nanostructures with screw dislocation-driven growth is central for exploiting their structure-related properties. However, bottom-up syntheses of 2D TMDs usually contain 'trial and error' approaches. Here we report on the rational synthesis planning and realizing for the binary system W:Se to achieve chirality in nano-scale crystals by chemical vapor transport (CVT). For that purpose, key parameters were modelled based on thermodynamic datasets. Thus, crystal growth by CVT under addition of SeCl<sub>4</sub> succeeds for right-handed spiral nanocrystals from 850 °C to 800 °C with a dwell time of 60 min, while left-handed spirals are obtained from 915 °C to 860 °C. Surface-fused SiO<sub>2</sub> nanoparticles on an Si(100) substrate served as potential nucleation points. Chirality of screwed WSe<sub>2</sub> was unprecedentedly investigated by circular-polarized Raman Spectroscopy and showed an intensity increase of the E12g mode of 29% and 15% for right and left-handed spirals, respectively. Pyramid-like WSe<sub>2</sub> analyzed by atomic force microscopy exhibits step heights of around 10 nm. Electron backscatter diffraction patterns reveal a convex curvature for WSe<sub>2</sub> with the curvature radii determined as <i>R</i><sub><i>x</i></sub> = (270 ± 32) μm and <i>R</i><sub><i>y</i></sub> = (141 ± 9) μm, respectively. Chirality (physics) ; Dislocation ; Materials science ; Crystallography ; Chemical physics ; Nanotechnology ; Condensed matter physics ; Chemistry ; Physics ; Composite material ; Nuclear physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Chalcogenide Semiconductor Thin Films
Authors: Pavithra Adi Venkata Lakshmi Saladi | Govinda Rao Kamala | Harshitha Ch | B L S Hansika | Venkata Srinivasa Chari M | S Charishma | P Naveena
Source: Journal of Pharma Insights and Research. (article, 2025-10-05)
Field: Chemistry — Organic Chemistry

A Review on Chemistry, Synthesis and Uses of Thiazolidin-4-ones Thiazolidin-4-ones are prominent heterocyclic scaffolds that continue to attract considerable attention in the field of medicinal chemistry due to its broad and potent pharmacological activities. This nucleus is a versatile pharmacophore, and its derivatives have demonstrated a wide array of therapeutic effects, including antimicrobial, anticancer, anti-inflammatory, and antidiabetic properties. The structural flexibility of the thiazolidin-4-one ring allows for substitutions at various positions, enabling the modulation of its biological profile and the development of compounds with enhanced potency and selectivity. Key structure-activity relationship studies have revealed that modifications at the C-2, N-3, and C-5 positions significantly influence the pharmacological outcomes. For instance, the introduction of bulky aromatic or heterocyclic moieties at the C-2 and N-3 positions has often been correlated with increased antimicrobial and anticancer efficacy. Similarly, the functionalization of the C-5 position, frequently with an arylidene group, has been shown to be critical for anti-inflammatory and enzyme inhibitory activities. This document provides a detailed account of the synthetic methodologies developed for thiazolidin-4-one derivatives, from classical multi-component reactions to modern catalytic approaches. It further delineates the extensive spectrum of their biological applications, offering insights into their mechanisms of action and therapeutic potential. This scaffold promises the discovery of novel drug candidates to address a variety of human diseases Flexibility (engineering) ; Drug discovery ; Drug development ; Broad spectrum ; Drug ; Scaffold ; Ring (chemistry) Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of heterocyclic compounds
Authors: Kentaro Kadota | Sae Matsui | Ayoub Traverson | Yuta Hori | Kanchana Sotho | Kei Morisato | Yoshitaka Aoyama | Yasuteru Shigeta | Yusuke Nishiyama | Satoshi Horike
Source: ChemRxiv (preprint, 2025-05-02)
Field: Chemistry — Inorganic Chemistry

CO2 Fixation and Release Mediated by Carbonate-Based Coordination Polymers We demonstrate the synthesis of eleven carbonate (CO32−)-based coordination polymers (CPs) from CO2 and reveal the structure-property correlation of CO2 release upon decarbonation. The decarbonation temperatures (TCO2) are tunable as factors of the electronegativity of metal ions and the coordination numbers of CO32− within the CP lattices. The structural tunability of CO32−-based CPs enables high gravimetric CO2 contents (25-30 wt%) and TCO2 in the low-temperature range where low-grade waste heat can be utilized (170-230 °C). The decarbonation mechanism of CO32−-based CPs, which produces a discrete metal complex, is revealed by 3D electron diffraction and variable-temperature synchrotron X-ray diffraction. The synthetic scalability and recyclability of CO32−-based CPs render them a designable CO2 carrier. Carbonate ; Fixation (population genetics) ; Carbon fixation ; Polymer ; Chemistry ; Organic chemistry ; Biochemistry ; Carbon dioxide Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Carbon dioxide utilization in catalysis
Authors: Mohammad Zafar | Donia Shamali | Nitsan Barel | David Danovich | Yuri Tulchinsky
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Bicyclic sulfonium pincer ligand with a thiatriptycenium backbone-synthesis and applications in π-acid catalysis A bicyclic PSP-pincer ligand featuring a sulfonium cation at the bridgehead position of its rigid triptycene-like scaffold was synthesized and metallated with a bis-cationic Pt(II) center. The resulting tris-cationic Pt(II) complex exhibits excellent photostability and improved catalytic performance compared to its analogue with the previously reported sulfonium pincer ligand. Sulfonium ; Bicyclic molecule ; Catalysis ; Ligand (biochemistry) ; Pincer movement ; Pincer ligand ; Chemistry ; Combinatorial chemistry ; Acid catalysis ; Stereochemistry ; Organic chemistry ; Salt (chemistry) ; Biochemistry Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Shengyuan Zhang | Hong Wen | Qianru Wang | Yongli Cai | Zhao Li | Liang Liu | Xuanwei Chang | Jianping Guo | Ping Chen
Source: Chemical Science (article, 2025-11-11)
Field: Chemistry — Inorganic Chemistry

Simple s-block metal hydrides for selective hydrogenation of quinoline compounds For many decades, selective hydrogenation of N-heterocycles using H<sub>2</sub> has been considered the exclusive domain of d-block metals. Herein, a series of solid-state s-block metal hydrides is demonstrated to function as transition-metal-free catalysts for the hydrogenation of quinoline, affording high yields of 1,2,3,4-tetrahydroquinoline. Under relatively mild conditions, the catalytic performance of the representative barium hydride (BaH<sub>2</sub>) is good enough to compete with some recently developed Fe, Co, Ni catalysts. Moreover, this transformation is remarkably simple and does not need any sophisticated ligands, co-catalysts, and additives compared with the existing methodology. Mechanistic studies reveal that the quinoline substrate can activate BaH<sub>2</sub> <i>in situ</i>, generating a catalytically active organobarium hydride species that effects the hydrogenation process. With the aid of theoretical modeling, the synergistic scenario between the Lewis acidic barium cation and the nucleophilic hydride anion in regioselective hydrogenation of quinoline is delineated, which shows a working principle distinct from the conventional transition metal catalysis. These findings provide insights into the discovery of new catalysts and/or reactivity that is complementary to that of transition metals. Quinoline ; Hydride ; Catalysis ; Regioselectivity ; Transition metal ; Nucleophile ; Reactivity (psychology) ; Metal Asymmetric Hydrogenation and Catalysis ; Hydrogen Storage and Materials ; Organometallic Complex Synthesis and Catalysis
Authors: Rwitabrita Panda | Fabian Rang | Franziska Flecken | Patrick Weis | Sven Schneider | Patrick Théato | Schirin Hanf
Source: ChemRxiv (article, 2025-08-31)
Field: Chemistry — Organic Chemistry

Rare Earth–Transition Metal Cooperativity in the Ring-Opening Polymerisation of Tetrahydrofuran A synergistic RECl3/[Cu(CH3CN)4]PF6 catalyst system enables the controlled, ring-opening polymerisation of THF at room temperature without the need of any additional initiators. High-molecular-weight PTHF (Mₙ = 209 kDa, Ð = 1.6) is obtained at low catalyst loadings, with tunable chain lengths via a targeted ligand addition. Tetrahydrofuran ; Cooperativity ; Ring (chemistry) ; Transition metal ; Polymerization ; Chemistry ; Earth (classical element) ; Ring-opening polymerization ; Transition (genetics) ; Polymer chemistry ; Physics ; Organic chemistry ; Polymer ; Astronomy ; Catalysis Organometallic Complex Synthesis and Catalysis ; biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis
Authors: P. Godlewska | J. Hanuza | Jan Janczak | Radosław Lisiecki | P. Ropuszyńska-Robak | Lucyna Dymińska | W. Sąsiadek
Source: International Journal of Molecular Sciences (article, 2025-11-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural and Optical Properties of New 2-Phenylamino-5-nitro-4-methylopyridine and 2-Phenylamino-5-nitro-6-methylpyridine Isomers Two new 2-<i>N</i>-phenylamino-5-nitropyridine-4-methyl (2PA5N4MP) and 2-<i>N</i>-phenylamino-5-nitropyridine-6-methyl (2PA5N6MP) isomers were synthesized and comprehensively characterized by single-crystal X-ray diffraction, IR/Raman spectroscopy, UV-Vis absorption, and photoluminescence measurements. DFT and TD-DFT calculations were also carried out to support the experimental results. The X-ray analysis revealed significant structural differences: 2PA5N6MP adopted an almost planar conformation (pyridine-phenyl dihedral ~3°), whereas 2PA5N4MP was markedly twisted (~45°), leading to distinct hydrogen-bonding motifs (N-H⋯N dimers vs. N-H⋯O interactions). These geometric disparities influenced their electronic properties: 2PA5N6MP exhibited a narrower HOMO-LUMO gap (≈2.45 eV) than 2PA5N4MP (≈3.77 eV), which was consistent with a pronounced bathochromic shift in absorption. Both isomers showed broad UV-Vis absorption (200-520 nm), but the 6-methyl derivative featured an additional low-energy charge-transfer band around 460 nm (with a maximum at ~500 nm) compared to ~355 nm in the 4-methyl isomer. Likewise, their photoluminescence spectra differed as follows: 2PA5N4MP emitted in the violet-blue region (bands at ~415 and 450 nm), whereas 2PA5N6MP had an extra orange band peaking at ~560 nm (in addition to a ~450 nm band). The red-shifted 560 nm emission of 2PA5N6MP was attributed to intersystem crossing into triplet states, in line with TD-DFT predictions. Furthermore, both isomers readily formed complexes with Eu<sup>3+</sup> ions, and the Eu<sup>3+</sup> chelates exhibited the characteristic red f-f emissions (<sup>5</sup>D<sub>0</sub> → <sup>7</sup>F transitions ~590-700 nm), demonstrating efficient sensitization of Eu<sup>3+</sup> luminescence. Overall, the position of the methyl substituent strongly modulates the compounds' optical behavior, and these isomers show promise as tunable organic dyes and effective ligands for luminescent lanthanide complexes. Bathochromic shift ; Photoluminescence ; Dihedral angle ; Chromophore ; Substituent ; Intersystem crossing ; Luminescence ; Hypsochromic shift ; Structural isomer Nonlinear Optical Materials Research ; Organic Light-Emitting Diodes Research ; Luminescence and Fluorescent Materials
Authors: Erik Biehler | Tarek M. Abdel‐Fattah
Source: Catalysts (article, 2025-12-04)
Field: Materials Science — Materials Chemistry

Glucose-Mediated Synthesis of Spherical Carbon Decorated with Gold Nanoparticles as Catalyst in a Hydrogen Generation Reaction The growing environmental and economic impacts of carbon-based fuels have accelerated the search for sustainable alternatives, with hydrogen (H2) emerging as a clean and efficient energy carrier. Sodium borohydride (NaBH4) is a promising hydrogen storage compound, due to its high hydrogen content (10.6 wt%) and stability under ambient conditions. However, its hydrolysis with water proceeds slowly without an effective catalyst. In this study, gold nanoparticle-decorated spherical carbon (AuSC) composites were synthesized and evaluated as catalysts for NaBH4 hydrolysis. The spherical carbon support, prepared via a glucose-mediated route, provided a high-surface-area and conductive matrix that dispersed and stabilized Au nanoparticles, preventing agglomeration. Catalyst morphology and composition were characterized using XRD, TEM, SEM, and EDS analyses. The AuSC catalyst exhibited excellent catalytic activity, producing 21.8 mL of H2 at pH 7, 303 K, and 835 μmol NaBH4. The activation energy (Ea) was determined to be 51.6 kJ mol−1, consistent with a heterolytic B–H bond cleavage mechanism at the Au–C interface. The TON (2.82 × 104) and TOF (1.41 × 104 h−1) values confirmed high intrinsic catalytic efficiency. These results demonstrate that Au-decorated spherical carbon composites are efficient, stable, and promising catalysts for hydrogen generation from NaBH4 hydrolysis under mild conditions. Catalysis ; Sodium borohydride ; Hydrogen production ; Carbon fibers ; Hydrogen ; Hydrolysis ; Heterolysis ; Hydrogen storage Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: N. Madhavan N. Madhavan | F. Irine Maria Bincy | Oviya Sekar | Ikhyun Kim | S. A. Martin Britto Dhas
Source: Functional Thin Films and Energy Materials (article, 2025-12-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancement of Optical Transparency and Structural Integrity of DMP Chalcone Crystal under Acoustic Shock Wave Exposure The nonlinear optical (NLO) properties of organic crystals are susceptible to their molecular structure and stability under extreme conditions. Herein, the (2E)-2-(3,4-dimethoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one (DMP) chalcone crystal was synthesized and grown by a slow evaporation method, and its structural and optical responses under acoustic shock wave exposures were systematically investigated. Although previous reports indicate that the present crystal is thermally stable only up to 187 °C, the present work demonstrated remarkable resilience by withstanding transient acoustic shock conditions of approximately 0.59 MPa and 520 K without any signs of structural degradation, thereby demonstrating impressive resilience. XRD analysis indicated that no new diffraction peaks appeared after the shock exposure, confirming excellent phase stability of the crystal, while the variation in diffraction intensities and crystallite size indicated dynamic recrystallization. The crystallite size increased from 19 nm to 25 nm, which is accompanied by a decrease in lattice strain, indicating improvement in crystallinity. Further, optical microscopy showed a sequential process of defect creation and healing, and the crystal surface smoothed after the fourth and fifth shocks, consistent with shock-induced recrystallization. UV-Vis spectroscopy revealed a significant increase in optical transmittance from 31.6% to 71.5% and a slight modulation of the optical band gap from 3.21 eV to 3.32 eV, reflecting improved molecular ordering and reduced defect density. Overall, the structure remains stable while the band gap is tuned under acoustic shock waves, demonstrating that optical properties can be effectively modulated without disrupting the crystalline framework. This highlights acoustic shock wave exposure as a promising route for developing robust optoelectronic materials capable of reliable performance under extreme conditions. The findings further suggest that the acoustic shock wave technique can be used to engineer the microstructure and optical response of organic NLO crystals such as DMP, thereby expanding their potential for high-performance photonic and optoelectronic applications. Crystallite ; Band gap ; Crystal (programming language) ; Shock wave ; Surface acoustic wave ; Shock (circulatory) ; Diffraction Nonlinear Optical Materials Research ; Luminescence and Fluorescent Materials ; Crystallography and molecular interactions
Authors: Chao Wu | Haoyan Zhang | Xuan Zheng | Jing Ding | Yuanyuan Li | Feiyong Chen | Zhengfeng Zhao
Source: Materials (article, 2025-04-19)
Field: Materials Science — Materials Chemistry

Molecular Ir-Based Coordination Compound Grafted onto Covalent Organic Framework for Efficient Photocatalytic H2 Evolution The urgency of reducing pollution and developing clean energy storage requires efficient photocatalytic hydrogen evolution (PHE) tactics. To improve solar conversion efficiency, it is highly imperative to accelerate the photocarriers separation and transport through materials design. A stable hydrogen evolution photocatalyst based on TpPa-COFs (triformylphloroglucinol phenylenediamine covalent organic frameworks) was developed by a molecular-level design strategy. The study successfully introduced a molecular-scale Ir active site onto the surface of TpPa-COFs via coordination bonds. It verified the structural integrity of TpPa-COFs and the existence of Ir through the basic structural characterizations, such as Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). After the Ir-based coordination compound joining, the absorption edge of TpPa-COF-M1 and TpPa-COF-M2 was extended to 750 nm. The TpPa-COF + M1 exhibited the highest photocatalytic H<sub>2</sub> evolution rate of 662 µmol/h (10 mg catalyst) under visible-light (λ ≥ 420 nm) irradiation. The apparent quantum yield (AQY) of TpPa-COF-M1 is calculated to be 1.9%, 3.8%, 4.8%, 2.8%, 1.8%, and 0.3% at monochromatic wavelengths of 420, 450, 470, 500, 550, and 600 nm, respectively. Our findings confirm that the molecular-level design of photocatalysts can effectively boost performance and reduce cost in photocatalytic reactions and provide an important strategy for designing efficient photocatalysts. Photocatalysis ; X-ray photoelectron spectroscopy ; Covalent bond ; Materials science ; Fourier transform infrared spectroscopy ; Catalysis ; Photochemistry ; Quantum yield ; Absorption spectroscopy ; Infrared spectroscopy ; Chemical engineering ; Chemistry ; Fluorescence ; Organic chemistry ; Optics Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Shahbaz Hassan Mansoor | Muhammad Sohail Khan | Noor Shahzadi | Riffat Tahira | Majeed Rana | Ayesha Khan
Source: Indus journal of bioscience research. (article, 2025-08-26)
Field: Materials Science — Biomaterials

Smart Nanocarriers Based on Cyclodextrin Derivatives for Controlled Anticancer Drug Release We engineered redox-responsive cyclodextrin (CD) nanogels for doxorubicin (DOX) and benchmarked them against β-CD inclusion complexes. Nanogels were formed by EDC/NHS coupling of carboxymethyl-β-CD with cystamine, optionally PEGylated and HA-targeted via adamantane–β-CD host–guest; DOX was loaded overnight and formulations characterized (DLS/TEM) and tested by dialysis release (pH 7.4/5.5 ± 10 mM GSH), MTT uptake/viability (MCF-7, MDA-MB-231, HeLa, MCF-7/ADR), MCF-7 xenografts (5 mg/kg i.v., q4d×4), and satellite PK; stats used one-way ANOVA with Tukey (p&lt;0.05). CD-SS nanogels achieved DL 8.2±0.9% and EE 78±6% with 112±14 nm size; solubility rose 165× versus free DOX (β-CD complexes 60–80×) and stability improved (48 h remaining 88±3% vs 52±5% free; t½ 72±6 h vs 29±3 h, p&lt;0.01). Release was minimal at pH 7.4 (38.2±2.7%/48 h) but strongly triggered at pH 5.5+10 mM GSH (97.8±1.4%/48 h; t50 6.2 h). In vivo, tumor volumes fell to 380±90 mm³ (PEG-nanogel; TGI 76%) and 260±75 mm³ (HA-nanogel; TGI 83%) vs 820±140 mm³ (free DOX); ANOVA p&lt;0.001, Tukey p&lt;0.05, with higher intratumoral DOX (7.9–10.4 vs 2.8–3.5 µg/g) and improved safety (CK-MB 182–198 vs 318 U/L; troponin I 0.024–0.028 vs 0.067 ng/mL; 100% survival). Overall, CD-SS nanogels provide pH/redox-responsive release, better PK, greater efficacy, and reduced cardiotoxicity at equal dose. Cyclodextrin ; Doxorubicin ; Anticancer drug ; Nanocarriers ; Solubility ; Bioavailability ; Cardiotoxicity ; MTT assay ; Cytotoxicity Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications