jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qihang Guo | Dongshun Ni | Li Deng
Source: ChemRxiv (preprint, 2025-05-20)
Field: Chemistry — Organic Chemistry

Lewis Acid Catalyzed Annulation of Phenol Derivatives and Bicyclo[1.1.0]butanes to Access Arene-fused Bridged Bicycles The development of new approaches to synthesize complex structures from readily available compounds is a topic of significant interest in synthetic chemistry. Herein, we present a straightforward strategy to access structurally intriguing arene-fused bicyclo[2.1.1]hexanes by a Lewis acid catalyzed annulation of phenol and their derivatives with bicyclo[1.1.0]butanes (BCBs). This reaction presumably proceeded through a cascade initiated by a dearomative (3+2) cycloaddition followed by rearomatization through alcohol or water elimination. The employment of hexafluoroisopropanol (HFIP) as solvent proved essential for facilitating this transformation. This methodology could accommodate a broad array of commercially available phenol derivatives including phenols and anisoles, thus allowing rapid generation of molecular complexity, which expands synthetic access to chemical space of bridged polycycles. Annulation ; Bicyclic molecule ; Phenol ; Catalysis ; Chemistry ; Lewis acids and bases ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods ; Catalytic Alkyne Reactions
Authors: Karolina Dysz | Julia Bąkowicz | Ksenia Szmigiel-Bakalarz | Magdalena Malik | Barbara Morzyk-Ociepa
Source: Molecules (article, 2025-11-23)
Field: Chemistry — Physical and Theoretical Chemistry

Hydrogen Bonding in Chloro- and Hydroxy-7-Azaindoles: Insights from X-Ray, Vibrational Spectroscopy, and DFT Studies The crystal structures and vibrational spectra of 5-chloro-7-azaindole (5Cl7AI), 4,5-dichloro-7-azaindole (4,5Cl7AI), and 5-hydroxy-7-azaindole (5OH7AI) were investigated to elucidate how ring substituents modulate intermolecular hydrogen bonding and molecular packing in the solid state. Density functional theory (DFT) calculations were employed to support the interpretation of the spectroscopic data, while Hirshfeld surface analysis provided additional insight into intermolecular contacts. Single-crystal X-ray diffraction revealed that the halogenated derivatives form nearly linear N-H···N hydrogen-bonded dimers or layered arrangements, whereas 5OH7AI adopts a three-dimensional network stabilized by N-H···O and O-H···N interactions. FT-IR and FT-Raman spectra showed that variations in hydrogen-bond topology strongly affect the N-H and O-H stretching regions: the halogenated derivatives exhibit broad, red-shifted bands (3300-2500 cm<sup>-1</sup>) characteristic of N-H···N hydrogen bonds, while 5OH7AI displays smaller red shifts of the N-H stretching bands accompanied by some additional features from O-H stretching vibrations. DFT calculations at the B3LYP-D3 and ωB97X-D levels reproduced the experimental geometries and vibrational spectra very well, providing detailed insight into the relationship between hydrogen-bond linearity, network dimensionality, and vibrational behavior. Intermolecular force ; Hydrogen bond ; Density functional theory ; Infrared spectroscopy ; Ring (chemistry) ; Spectral line ; Crystal (programming language) ; Crystal structure Crystallography and molecular interactions ; Nonlinear Optical Materials Research ; Crystal structures of chemical compounds
Authors: Dandan Han | Zhen Quan | C. Y. Hu | Xiaopeng Wang | Lixia Wang | Ruige Li | Sheng Xia | Yanyan Liu | Meirong Song | Xian‐Fu Zheng
Source: Processes (article, 2025-05-18)
Field: Chemistry — Inorganic Chemistry

Molecular-Level Regulation of Nitrogen-Doped Ordered Mesoporous Carbon Materials via Ligand Exchange Strategy Ordered mesoporous carbon materials (OMCMs) are widely used as high-performance electrode materials due to their uniform pore structure, excellent electrical conductivity, and good stability. In this paper, three OMCMs with controllable N content were prepared by a nanocasting method using Fe3O4 nanocrystals as the template and organic ligands as the carbon source. By adopting a ligand exchange strategy, oleic acid, oleic amine, and octyl amine were successfully capped onto the Fe3O4 nanocrystals, respectively, which allowed the rational control of the elemental composition of OMCMs at the molecular level. Further characterizations revealed that the nitrogen content of the resulting OMCMs increased as the proportion of nitrogen atoms in the ligand increased, while the order of the porous structure decreased as the hydrocarbon chain length decreased. This study demonstrates that both the N-doping content and the order of the OMCMs are influenced by the N-containing ligand. This finding will provide a fundamental aspect for their further applications as high-performance electrode and catalytic materials in the field of electrochemistry. Mesoporous material ; Ligand (biochemistry) ; Nitrogen ; Carbon fibers ; Materials science ; Doping ; Nanotechnology ; Chemistry ; Catalysis ; Organic chemistry ; Optoelectronics ; Receptor ; Composite material ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Covalent Organic Framework Applications
Authors: Scarica Gabriele | C. Maurizio | Corrieri Matteo | Cappetta Alessandro | Raimondo Maggi | Maria Teresa Di Giovanni | Matteo Lanzi
Source: Chemistry - A European Journal (review, 2025-10-27)
Field: Chemistry — Organic Chemistry

Visible‐Light Mediated Activation of 1,3‐Dienes and Allenes via Energy Transfers Nature has inspired chemists toward the development of photocatalytic processes. By harvesting visible light, chemists can access alternative reaction pathways that bypass traditional thermal methods. Energy transfer (EnT) stands out for enabling the activation of otherwise inert substrates, generating the corresponding triplet states. This review highlights and compare the recent advances in EnT-mediated activation of conjugated 1,3-dienes and allenes (cumulated 1,2-dienes), which represent an underdeveloped avenue for synthetic purposes. These approaches enable novel transformations, ranging from photoisomerization to challenging cycloaddition. These findings can have broad implications across synthetic chemistry and materials science, offering energy-efficient and atom-economical routes to complex molecular architectures. Studies employing indirect functionalization, in which these motifs are not directly activated via EnT, are explicitly excluded from this review. Photoisomerization ; Energy transfer ; Inert ; Conjugated system ; Energy (signal processing) ; Isomerization Radical Photochemical Reactions ; Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications
Authors: Georgyi Koidan | Serhii Zahorulko | V. V. Shevchenko | Svitlana V. Shishkina | Aleksandr Kostyuk
Source: European Journal of Organic Chemistry (article, 2025-10-30)
Field: Chemistry — Organic Chemistry

Vicinal Pyrazolyl‐Phosphine Imines and their Palladium Complexes Readily available 4‐bromo‐5‐(N,N,N′‐trimethyl‐N‐(trimethylsilyl)diamino‐methyl)pyrazoles are employed as starting materials for the synthesis of pyrazolyl phosphines. Subsequent hydrolysis yields the expected 4‐diphenylphosphino‐5‐formylpyrazoles, accompanied by the formation of cyclic phosphonium salts. The product distribution is found to depend on the concentration of hydrochloric acid: higher acid concentrations favored the formation of cyclic phosphonium salts. A similar behavior is observed for the methylimines derived from 4‐diphenylphosphino‐5‐formylpyrazoles. These imines acted as bidentate ligands, readily forming palladium(II) complexes. In contrast, the cyclic phosphonium salts reacted with dichlorobis(triphenylphosphine)palladium(II) to afford a palladium(IV) complex, the structure of which is confirmed by X‐ray crystallography. Phosphonium ; Palladium ; Denticity ; Vicinal ; Hydrolysis ; Hydrochloric acid Catalytic Cross-Coupling Reactions ; Organometallic Complex Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Diba Adami | Bahareh Rahimian Zarif | Farzaneh Hosseini
Source: Research Square (preprint, 2025-12-04)
Field: Materials Science — Materials Chemistry

DOE-Optimized Fluorescent Sensor Based on CQDs@Ag@Cu for Sensitive Detection of Cefixime in Wastewater Nanoprobe ; Fluorescence ; Cefixime ; Detection limit ; Wastewater ; Linear range Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection
Authors: Tatiana Kamdina | Darya Klyamer | A. S. Sukhikh | Pavel Popovetskiy | Павел О. Краснов | Tamara V. Basova
Source: Sensors (article, 2025-12-19)
Field: Materials Science — Materials Chemistry

Octachlorinated Metal Phthalocyanines (M = Co, Zn, VO): Crystal Structures, Thin-Film Properties, and Chemiresistive Sensing of Ammonia and Hydrogen Sulfide Octachlorinated metal phthalocyanines (MPcCl<sub>8</sub>, M = Co, Zn, VO) represent an underexplored class of functional materials with promising potential for chemiresistive sensing applications. This work is the first to determine the structure of single crystals of CoPcCl<sub>8</sub>, revealing a triclinic (P-1) packing motif with cofacial molecular stacks and an interplanar distance of 3.381 Å. Powder XRD, vibrational spectroscopy, and elemental analysis confirm phase purity and isostructurality between CoPcCl<sub>8</sub> and ZnPcCl<sub>8</sub>, while VOPcCl<sub>8</sub> adopts a tetragonal arrangement similar to its tetrachlorinated analogue. Thin films were fabricated via physical vapor deposition (PVD) and spin-coating (SC), with SC yielding highly crystalline films and PVD resulting in poorly crystalline or amorphous layers. Electrical measurements demonstrate that SC films exhibit n-type semiconducting behavior with conductivities 2-3 orders of magnitude higher than PVD films. Density functional theory (DFT) calculations corroborate the experimental findings, predicting band gaps of 1.19 eV (Co), 1.11 eV (Zn), and 0.78 eV (VO), with Fermi levels positioned near the conduction band, which is consistent with n-type character. Chemiresistive sensing tests reveal that SC-deposited MPcCl<sub>8</sub> films respond reversibly and selectively to ammonia (NH<sub>3</sub>) and hydrogen sulfide (H<sub>2</sub>S) at room temperature. ZnPcCl<sub>8</sub> shows the highest NH<sub>3</sub> response (45.3% to 10 ppm), while CoPcCl<sub>8</sub> exhibits superior sensitivity to H<sub>2</sub>S (LOD = 0.3 ppm). These results suggest that the films of octachlorinated phthalocyanines produced by the SC method are highly sensitive materials for gas sensors designed to detect toxic and corrosive gases. Amorphous solid ; Triclinic crystal system ; Crystal (programming language) ; Lead sulfide ; Tetragonal crystal system ; Metal ; Vapour deposition ; Crystal structure ; Metallofullerene ; Density functional theory Porphyrin and Phthalocyanine Chemistry ; TiO2 Photocatalysis and Solar Cells ; Gas Sensing Nanomaterials and Sensors
Authors: Valentina Pelliccioli | Luca Ferrari | Francesco Fagnani | Alessia Colombo | Silvia Cauteruccio
Source: Molbank (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of Benzo[1,2-b:4,3-b’]dithiophene-Based Biaryls The synthesis of three biaryl systems containing the benzo[1,2-b:4,3-b’] framework was accomplished through the Suzuki–Miyaura cross-coupling reaction between 1-bromobenzo[1,2-b:4,3-b’]dithiophene and easily available polycyclic aromatic hydrocarbon boronic acid pinacol esters containing pyrene, fluorene, and fluorenone. The spectroscopic characterization of these molecules was carried out by means of NMR experiments and high-resolution mass spectrometry. UV-vis absorption measurements at different concentrations of the newly synthesized compounds were also performed. Chemistry ; Characterization (materials science) ; Stereochemistry ; Combinatorial chemistry ; Nanotechnology Synthesis and Properties of Aromatic Compounds ; Organic Chemistry Cycloaddition Reactions ; Organic Electronics and Photovoltaics
Authors: Sidra Kanwal | Otto Staudhammer | Umer Bin Abdul Aziz | Elisa Quaas | Jörg Rademann | Daniel Klinger
Source: Macromolecular Rapid Communications (article, 2025-09-30)
Field: Chemistry — Organic Chemistry

Sulfonium‐Based Antimicrobial Block Copolymers: Influence of Hydrophobicity on Biological Activity and Antibiotic Synergy Antimicrobial polymers (AMP) are promising therapeutics to target bacterial pathogens. Sulfonium-based AMPs offer a good balance between high antimicrobial activity and low cytotoxicity. Currently, sulfonium groups are mostly incorporated into random copolymers that combine these cations with hydrophobic and neutral hydrophilic groups. In contrast, sulfonium-based block copolymers (BCP), that structurally separate these functionalities, are less explored with structure-property relations missing. Addressing this gap, we investigated BCPs that combine the active sulfonium-based block with a neutral hydrophilic poly(polyethylene glycol methacrylate) (PPEGMA) block to improve cytocompatibility. The sulfonium cations contain varying ratios of two different hydrophobic side groups, i.e., benzyl (bz) and methyl (me) groups. By changing the bz:me ratio, we adjusted the overall polymer hydrophobicity. BCPs with bz contents above 30 mol% showed the highest activity against E. coli and S. aureus whereas those with bz contents ≤ 30 mol% exhibited the best cell viability. Thus, a bz content of 30 mol% offers optimal balance between antimicrobial activity and cytotoxicity. Combining these polymers with small molecule antibiotics penicillin G and ciprofloxacin resulted in synergistic effects, reducing the required concentrations of both polymer and antibiotic. These findings position sulfonium-based BCPs as a promising platform to boost the efficacy of conventional antibiotics. Antimicrobial ; Polymer ; Copolymer ; Biological activity ; Sulfonium ; Polyethylene glycol ; Antibiotics ; Block (permutation group theory) Antimicrobial agents and applications ; Pharmaceutical and Antibiotic Environmental Impacts ; Antimicrobial Peptides and Activities
Authors: Caroline Gonçalves | Agustín Morales | Léon Escomel | H. Farouk | Laure Vendier | Antoine Simonneau | Agustı́ Lledós | Olivier Baslé | Sébastien Bontemps
Source: ChemRxiv (article, 2025-12-04)
Field: Chemistry — Organic Chemistry

Air and water-persistent C-centered radical anion based on FLP-activated CO2 <div> Organic radicals play pivotal roles across chemistry, biology, and materials science. Although typically short-lived and highly reactive, considerable efforts have been devoted to stabilizing open-shell molecules to better understand their properties and expand their applications. Among them, air-persistent organic radicals (AOPRs) stand out as benchmarks of stability. Herein, we report the first air-and water-persistent radical anion derived from CO2. This species is generated from an FLP-activated CO2 adduct comprising an Nheterocyclic carbene (NHC) as the Lewis base and a ditopic perfluorinated diborane as the Lewis acid. Combined experimental and theoretical studies reveal that both thermodynamic and kinetic factors contribute to the remarkable stability of this open-shell system. </div> Radical ; Adduct ; Ion ; Lewis acids and bases ; Molecule ; Carbene ; Diborane Organoboron and organosilicon chemistry ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Covalent Organic Framework Applications
Authors: Ali O. Alqarni | Rayed Ali A. Alqahtani | Ashraf M. Mahmoud | Meshal H. Almabadi | F. M. Alshareef | Mohamed N. Goda | Ramadan Ali | Mohamed M. El‐Wekil
Source: Research Square (preprint, 2025-10-23)
Field: Materials Science — Materials Chemistry

Dual-modal colorimetric and fluorescent sensing of antineoplastic drug fludarabine via bimetallic-doped nitrogen carbon dots nanozyme Fluorescence ; Fludarabine ; Bimetallic strip ; Bioanalysis ; Drug ; Absorbance ; Colorimetry ; Carbon fibers Advanced Nanomaterials in Catalysis ; Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques
Authors: R Saswathy | Mohamad Akbar Ali
Source: Scientific Reports (article, 2025-08-07)
Field: Chemistry — Organic Chemistry

Unveiling size-selective host-guest interaction of photoresponsive nanorings with carbon nanotubes and fullerenes The intricate host-guest chemistry of π-conjugated nanorings, such as [6]Cycloparaphenyleneacetylenes ([6]CPPAs) and [6]Cycloparaphenylenediazenes ([6]CPPDs), has emerged as a focal point in the study of advanced materials due to their versatile applications in molecular electronics, chiroptical switches, and energy storage. This research presents a novel theoretical framework for understanding the size-selective supramolecular interactions between the nanorings and a range of guest molecules, including armchair-type carbon nanotubes [(3,3), (4,4), (5,5)] and fullerenes (C<sub>60</sub> and C<sub>70</sub>). Utilizing the density functional theory (DFT), i.e., M06-2X/6-31G(d) level with Grimme's dispersion correction, we evaluate interaction energies, binding constants (K<sub>a</sub>), electrostatic potentials, frontier molecular orbitals, and the nature of non-covalent interactions within these complexes. Our results reveal a nuanced picture of host-guest compatibility, where the (4,4) armchair-type nanotube is more suitably accommodated within the photoresponsive [6]CPPDs nanoring, compared to its (3,3) and (5,5) counterparts. Conversely, the (5,5) nanotube exhibits the most robust encapsulation within the [6]CPPAs nanoring. Regarding fullerene interactions, C<sub>70</sub> demonstrates a stronger binding affinity than C<sub>60</sub> when encapsulated within [6]CPPAs, consistent with previous computational studies. The calculated Gibbs free energies for the host-guest complexes reveal a delicate balance of forces at play, with [6]CPPAs yielding values of 14, 27, 37, 20, and 25 kcal/mol for the (3,3), (4,4), (5,5) nanotubes, C<sub>60</sub>, and C<sub>70</sub>, respectively. Similarly, the corresponding energies for [6]CPPDs are 23, 39, 15, 18, and 19 kcal/mol. These interaction energies suggest that complexes are highly dependent on the specific structural configuration of the host and guest molecules. Anomalies in the thermodynamic parameters, particularly in the interaction of (5,5) and C<sub>60</sub> with [6]CPPDs, led to the development of two novel models: the hand-lever and ball-in-a-bowl models. These configurations, designed to explore elevated interaction scenarios, provide deeper insight into the binding mechanisms. The photoresponsivity of [6]CPPDs, particularly in complexes involving the (5,5) nanotube, was found to be superior to that of [6]CPPAs, with a notably narrow band gap of 2.99 eV. Our results establish a foundation for further innovation and exploration in the field, paving the way for creating new and enhanced materials for various applications. Fullerene ; Carbon nanotube ; Nanotechnology ; Host (biology) ; Materials science ; Chemistry ; Biology ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Advanced NMR Techniques and Applications
Authors: Francisco Javier López‐Delgado | Daniele Lo Re | Francisco Franco-Montalbán | Juan A. Tamayo
Source: Pharmaceuticals (article, 2025-07-23)
Field: Chemistry — Organic Chemistry

Carbohydrate-Based Chiral Ligands for the Enantioselective Addition of Diethylzinc to Aldehydes <b>Background</b>: Carbohydrate-derived chiral ligands are promising tools in asymmetric catalysis due to their structural diversity, chirality, and availability. However, ligands based on galactose or sorbose have been scarcely explored in the enantioselective addition of dialkylzinc reagents to aldehydes. <b>Methods</b>: A series of chiral diols and β-amino alcohols was synthesized from methyl D-glucopyranoside, methyl D-galactopyranoside, and D-fructose. These ligands were tested in the titanium tetraisopropoxide-promoted enantioselective addition of diethylzinc to aromatic and aliphatic aldehydes. <b>Results</b>: Several ligands, particularly those with a D-fructopyranose backbone, exhibited excellent catalytic activity, with conversion rates up to 100% and enantioselectivities up to 96% <i>ee</i>. Notably, this study reports for the first time the use of β-amino alcohols derived from fructose and sorbose in this transformation. <b>Conclusions</b>: Carbohydrate-based ligands represent effective, inexpensive, and structurally versatile scaffolds for developing highly enantioselective catalysts, expanding the utility of sugars in asymmetric organometallic reactions. Diethylzinc ; Enantioselective synthesis ; Chemistry ; Sorbose ; Catalysis ; Organic chemistry ; Chirality (physics) ; Reagent ; Fructose ; Combinatorial chemistry ; Stereochemistry Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Analysis ; Chemical Synthesis and Reactions
Authors: Daniel Truchan | Adriana Annušová | Guilhem Curé | Matej Mičušík | Vojtěch Nádaždy | Mário Kotlár | Giulia C. Fadda | Peter Nádaždy | M. Jergel | Claire Wilhelm | Aurore Van de Walle | Peter Šiffalovič | Yoann Lalatonne
Source: Research Square (preprint, 2025-06-02)
Field: Materials Science — Materials Chemistry

Tailoring the Optoelectronic Properties of MoOX Nanoparticles: A Novel Microwave-Assisted Synthesis for Near-Infrared Absorbing Polyoxometallic Clusters Microwave ; Nanoparticle ; Materials science ; Infrared ; Optoelectronics ; Nanotechnology ; Optics ; Telecommunications ; Computer science ; Physics Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Ren‐Bin Zhou | Xiaoli Lu | Xuefeng Zhou | Xuejiao Liu | Shanmin Wang | Tymish Y. Ohulchanskyy | Da‐Chuan Yin | Junle Qu
Source:  (preprint, 2025-04-10)
Field: Materials Science — Materials Chemistry

Cross-linked protein crystals with an intense nonconventional full-color photoluminescence originating from through-space intermolecular interaction The emergence of nonconventional luminescent materials (NLMs) has attracted significant attention due to their sustainable synthesis and tunable optical properties. Yet, establishing a clear structure-emission relationship remains a challenge. In this Intermolecular force ; Photoluminescence ; Space (punctuation) ; Materials science ; Crystallography ; Chemical physics ; Molecular physics ; Physics ; Optics ; Chemistry ; Molecule ; Computer science ; Quantum mechanics Enzyme Structure and Function ; bioluminescence and chemiluminescence research
Authors: Oscar Pinto | Jimena Castro‐Gutiérrez | Po S. Poon | M.T. Izquierdo | Alain Celzard | Vanessa Fierro | Juan Matos
Source: Journal of Energy Storage (article, 2025-08-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Boosting electrochemical capacitor performance by nitrogen and boron doping of nanoporous tannin-derived carbon electrodes Boosting (machine learning) ; Materials science ; Boron ; Electrochemistry ; Capacitor ; Electrode ; Nanoporous ; Supercapacitor ; Doping ; Carbon fibers ; Nitrogen ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Optoelectronics ; Composite material ; Electrical engineering ; Computer science ; Voltage ; Composite number ; Organic chemistry ; Engineering ; Artificial intelligence Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Electrochemical sensors and biosensors