jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xi Lin | Jiayi Liu | Shuai Zhang | Tiegen Liu | Lili Hou
Source: Small Methods (article, 2025-05-13)
Field: Materials Science — Materials Chemistry

Combining Quantum Dots and Photochromic Molecular Switches: Next‐Generation Light‐Responsive Materials Quantum dots (QDs), with the unique merits of narrow and tunable photoluminescence (PL) wavelength, high PL quantum yield, have gained significant interest in fields such as display, solar energy conversion, bioimaging, and encrypted quantum communication. On the other hand, photochromic molecular switches (PMS) can undergo reversible interconversion between (at least) two distinct states at the molecular scale upon light irradiation. When combining QDs and PMS, the resulting hybrid systems exhibit synergistic functionalities and light responsiveness, enabling precise and reversible modulation over PL intensity/color, energy/electron transfer, and motion with high temporal and spatial resolution in a non-invasive manner. This perspective explores the recent advancements in the combination method, light-responsive mechanism, and functions of QD-PMS hybrids. The applications of QD-PMS hybrids are also highlighted as light-responsive materials in bioimaging, information processing, sensing, optoelectrical devices, and discuss future challenges, opportunities, and directions for enhancing performance and exploring applications in next-generation light-responsive materials and smart optoelectronic devices. Photochromism ; Quantum dot ; Materials science ; Optoelectronics ; Photoluminescence ; Nanotechnology ; Energy transfer ; Quantum ; Physics ; Engineering physics Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Nanocluster Synthesis and Applications
Authors: Daniel Diez‐Iriepa | Mireia Toledano‐Pinedo | Lorena Herrera-Hernández | Abdelouahid Samadi | Yasir S. Raouf | M. Mercedes Rodríguez‐Fernández | Paula Flores-Galán | Hikaru Yanai | José M. Alonso | José Marco‐Contelles | Pedro Almendros
Source: Organic Letters (article, 2025-08-27)
Field: Chemistry — Organic Chemistry

Coinage Metal-Catalyzed Divergent Heterocyclizations of Underexplored <i>N</i>-Propargyl Hydrazides Herein, we disclose metal-catalyzed tunable annulations of uncharted alkyne-tethered hydrazides for the divergent preparation of diazacyclic frameworks. Cationic gold facilitates the O-cyclization, providing valuable [1,3,4]oxadiazine scaffolds with total selectivity, whereas silver catalysis promotes controlled N-cyclization to access <i>N</i>-acyl pyrazoles. Furthermore, density-functional-theory-based theoretical investigations support two different pathways (ionic versus radical) operating in the catalytic heterocyclization reaction of the same <i>N</i>-propargyl hydrazide substrate. Chemistry ; Propargyl ; Catalysis ; Metal ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms
Authors: Dolly Chandel | Chandrani Pal | Sankar Prasad Rath
Source: Chemistry - A European Journal (article, 2025-01-03)
Field: Materials Science — Materials Chemistry

Impact of Structural Subtleties on Chirality Induction and Amplification in Trizinc(II)Porphyrin Trimers Herein, we report the precise control of molecular to supramolecular chirality induction at the single-molecule level just upon subtle modification in an achiral 'nano-size' trizinc(II) porphyrin trimer. A slight variation in the projection of the substituent at the periphery of the central porphyrin unit in a porphyrin trimer (host) resulted in pronounced changes in the interchromophoric arrangement, leading to distinct 'open' and 'closed' conformations. While 'open' form generates 'monomeric' complex with low CD amplitude, 'closed' form produces exclusive 'polymer' with large, amplified CD signal with opposite sign due to stronger intermolecular excitonic coupling. Also, the sign of the CD couplets is just opposite between R and S substrates for both polymer and monomer which suggest that the chirality is predominantly governed by the stereogenic projection of the chiral center. X-ray structures of the host and polymer have been reported here. Crystallographic characterization offers a detailed perspective on the structural and geometrical transformations in the polymer, enabling a systematic understanding of its optical properties. DFT and TD-DFT calculations strongly corroborate with the experimental findings. Trimer ; Stereocenter ; Porphyrin ; Chirality (physics) ; Intermolecular force ; Crystallography ; Monomer ; Supramolecular chemistry ; Dimer ; Substituent ; Chemistry ; Molecule ; Materials science ; Polymer ; Stereochemistry ; Chemical physics ; Photochemistry ; Physics ; Crystal structure ; Enantioselective synthesis ; Quantum mechanics Porphyrin and Phthalocyanine Chemistry ; Supramolecular Chemistry and Complexes ; Molecular spectroscopy and chirality
Authors: Martin Huber | Matthias Schöbinger | Berthold Stöger | M. Reissner | P. Weinberger
Source: Chemistry - A European Journal (article, 2025-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

T<sub>½</sub> Tuning in a Synergistic BODIPY‐Tetrazole Fe(II) Spin‐Crossover‐Photoluminescence System via Co‐Ligand Variation Bifunctional materials combining spin crossover (SCO) and photoluminescence (PL), offering noncontact and highly sensitive spin-state detection, are promising candidates for application in photonic devices. However, independently tuning the SCO and PL properties to achieve synergistic SCO-PL behavior remains challenging. Herein, we present a series of heteroleptic Fe(II) coordination compounds with the general formula [Fe(L)<sub>4</sub>(RCN)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>•nRCN, bearing four BODIPY-derived fluorophores L (L = 4,4-difluoro-1,3,5,7-tetramethyl-8-[(1H-tetrazol-1-yl)methyl]-4-bora-3a,4a-diaza-s-indacene) in the equatorial positions and variable RCN co-ligands (CH<sub>3</sub>CH<sub>2</sub>CN, CH<sub>2</sub>CHCN, CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>CN, PhCN) in the apical positions. The systematic variation of the co-ligand modulates steric and/or electronic effects, thereby influencing the SCO behavior without perturbing the PL characteristics. Magnetic susceptibility measurements revealed T<sub>1/2</sub> = 220 K and 270 K for R = CH<sub>3</sub>CH<sub>2</sub> and R = CH<sub>2</sub>CH, respectively, indicating that electronic effects modulate T<sub>1/2</sub>. Conversely, for R = Ph and R = CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub> the SCO capability is progressively lost, with the latter showing no spin-switching at all. Temperature-dependent PL studies display an increase in emission upon the SCO, most pronounced for [Fe(L)<sub>4</sub>(CH<sub>3</sub>CH<sub>2</sub>CN)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>•2CH<sub>3</sub>CH<sub>2</sub>CN, which can be attributed to electronic coupling between the SCO center and the fluorophore. This work establishes a single-molecule SCO-PL platform, in which the SCO behavior can be tuned independently from the PL response, paving the way for tailored molecular sensors and optical switches. Photoluminescence ; Bifunctional ; Steric effects ; Coupling (piping) ; Variation (astronomy) ; Photonics ; Aggregation-induced emission ; Electronic effect Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Lanthanide and Transition Metal Complexes
Authors: Rushikesh Fopase | Krishna Priya Hazarika | J. P. Borah | Lalit M. Pandey
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Engineered Mn–Zn-doped ferrite nanomaterials: exploring magnetothermal effects for cancer treatment The present work investigates the potential of Mn–Zn-doped ferrite (FMZ) nanoparticles for magnetic hyperthermia, focusing on the optimization of their magnetic characteristics to enhance their heat generation efficiency. Cancer treatment ; Ferrite (magnet) ; Magnetic nanoparticles ; Nanoparticle ; Ferrite core ; Work (physics) Magnetic Properties and Synthesis of Ferrites ; Nanoparticle-Based Drug Delivery
Authors: Leiqiang Qin | Rutuparna Samal | Jianxia Jiang | Joseph Halim | Ningjun Chen | Florian Chabanais | Per O. Å. Persson | Johanna Rosén
Source: ArXiv.org (preprint, 2025-05-07)
Field: Materials Science — Materials Chemistry

Defect engineering and effect of vacancy concentration on the electrochemical performance of V-based MXenes Vacancies play a pivotal role in determining the physical and chemical properties of materials. Introducing vacancies into two-dimensional (2D) materials offers a promising strategy for developing high-performance electrode materials for electrochemical energy storage. Herein, a facile top-down strategy is employed to create V-based MXenes with tunable vacancy concentrations, achieved by designing the precursor (V1-xCrx)2AlC (x=0.05, 0.1, 0.3) MAX phase and precisely controlling the etching process. Systematic investigations reveal that introducing a moderate concentration of Cr-induced vacancies significantly enhances both the capacitance and rate performance of V-based MXenes. Specifically, V1.9CTz achieves a capacitance of 760 F g-1, far exceeding the 420 F g-1 of vacancy-free V2CTz MXene. In contrast, an excessively high vacancy concentration lead to deteriorated electrochemical performance and compromised structural stability. This work illustrates that defect engineering is a powerful approach to tailor the electrochemical properties of MXenes, offering a framework for designing next-generation MXene-based energy storage systems. MXenes ; Vacancy defect ; Capacitance ; Electrochemistry ; Electrode ; Work (physics) ; Energy storage MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Lucie Rivet | Antoine Curé | Camille Jutard | Samuel Fauvel | Renaud Demadrille | Antonio J. Riquelme | Cyril Aumaître
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Synthesis and characterization of NFA-based polymers for solar cells with improved thermal stability Among the latest advances in organic solar cells, all-polymer solar cells based on non-fullerene acceptors (NFAs) are emerging as a promising way to improve device stability. However, the synthesis of new electron-accepting polymers suitable for the active layer remains relatively unexplored. Current efforts primarily focus on maximizing photovoltaic conversion efficiency using PY-IT, a polymer derived from Y6. By contrast, there is a lack of fundamental research into controlling polymerization processes and the effect of the intrinsic optoelectronic properties of NFA-based polymers on their reactivity and stability when subjected to thermal stress and light soaking. To address this, we present the synthesis of a series of NFA-based polymers that incorporate thiophene, indacenodithiophene or a thienothiophene analogue. We systematically optimized Stille polymerisation by evaluating a range of phosphine ligands and correlating their performance with Tollman electronic and steric parameters, an approach that has rarely been explored in the literature. The resulting polymers exhibit improved macromolecular control, good solubility in <i>o</i>-xylene and optical properties suited to integration into the active layer of solar cells. Comprehensive spectroscopic and morphological characterisation (UV-vis, AFM and GIWAXS) of pristine polymer films confirms their amorphous nature in the solid state. The thermal and photochemical stability of the three new polymers was evaluated in devices under ISOS-D-2 (thermal ageing) and ISOS-L-1 (light soaking) protocols. After 1000 hours of thermal stress, all devices retained over 90% of their initial efficiency and they also demonstrated outstanding photostability over 300 hours under 1 Sun illumination. Some materials showed no degradation under these conditions, highlighting the potential of all-polymer solar cells to overcome long-standing stability challenges in organic photovoltaics. Polymer ; Polymerization ; Thermal stability ; Photoactive layer ; Active layer ; Solar cell ; Amorphous solid ; Polymer solar cell ; Photovoltaic system Conducting polymers and applications ; Organic Electronics and Photovoltaics
Authors: Y. Haddad | Divya Arora | E. Auffray | M. Doser | Matteo Salomoni | M. Weber
Source: ArXiv.org (preprint, 2025-01-22)
Field: Chemistry — Physical and Theoretical Chemistry

Quantum Dot Based Chromatic Calorimetry: A proposal Chromatic calorimetry introduces a novel approach to calorimeter design in High Energy Physics (HEP) by integrating Quantum Dot (QD) technology into traditional homogeneous calorimeters. The tunable emission spectra of QDs provide new possibilities for energy reconstruction and potentially improved particle identification in homogeneous devices. This paper presents the initial conceptual design of a chromatic calorimeter aimed at validating the feasibility of QD-based chromatic calorimetry. The study evaluates its expected performance through detailed simulations, comparing the results to the existing calorimetric technologies. By embedding QDs with distinct emission properties within scintillators, we aim to improve both timing resolution and longitudinal segmentation, thus opening new avenues for precision measurements in future HEP experiments. While further development and validation are required, QD-enhanced detectors may represent a viable option for future HEP experiments, providing an additional tool for addressing the evolving demands of particle detection. Quantum dot ; Calorimetry ; Chromatic scale ; Optoelectronics ; Physics ; Chemistry ; Optics ; Quantum mechanics thermodynamics and calorimetric analyses ; Various Chemistry Research Topics
Authors: David Klarić | Valentina Borko | Jelena Parlov Vuković | Viktor Pilepić | Ana Budimir | Nives Galić
Source: Molecules (article, 2025-06-12)
Field: Chemistry — Organic Chemistry

Host–Guest Interactions of Cucurbit[7]uril with Nabumetone and Naproxen: Spectroscopic, Calorimetric, and DFT Studies in Aqueous Solution The complexation of nabumetone (NAB) and naproxen (NAP) with cucurbit[7]uril (CB7) was investigated in aqueous solution by isothermal titration microcalorimetry, mass spectrometry, NMR spectroscopy, and computation methods. High-resolution mass spectrometry was used for the determination of the binding stoichiometry and the gas-phase stability of the drug-CB7 complex. The doubly charged NH<sub>4</sub><sup>+</sup> or Na<sup>+</sup> adducts of the 1:1 complex were observed in the mass spectra. The dissociation of complexes was monitored at different collision energies, (1-16) eV, leading to the neutral loss of NH<sub>3</sub> and the drug, with charge retention observed on CB7. By performing ITC experiments, all the thermodynamic parameters were determined for the NAB-CB7 complex in water at 25 °C. The corresponding values amounted to the following: log<i>K</i> = 4.66 ± 0.01; Δ<sub>r</sub><i>G</i>° = -26.7 ± 0.1 kJ/mol; Δ<sub>r</sub><i>H</i>° = -20.2 ± 0.7 kJ/mol; <i>T</i>Δ<sub>r</sub><i>S</i>° = 6.4 ± 0.8 kJ/mol, i.e., the formation of the inclusion complex is enthalpy driven and has a favorable entropy. The inclusion phenomena were further confirmed by NMR spectroscopy (<sup>1</sup>H, ROESY, and DOSY), suggesting the encapsulation of the naphthalene ring of both drugs inside the CB7 cavity. The results of the DFT calculations and the IGMH analysis were in accordance with the experimental ones, suggesting that van der Waals interactions play a major role in drug-CB7 complexation. Nabumetone ; Aqueous solution ; Naproxen ; Chemistry ; Supramolecular chemistry ; Computational chemistry ; Host–guest chemistry ; Stereochemistry ; Organic chemistry ; Molecule ; Medicine ; Nonsteroidal Supramolecular Chemistry and Complexes ; Crystallography and molecular interactions ; Advanced NMR Techniques and Applications
Authors: Andrea Pettenuzzo | Jessica Wölker | Luciano Marchiò | Ingo Ott | Luca Ronconi
Source: ChemBioChem (article, 2025-07-09)
Field: Chemistry — Organic Chemistry

Gold‐Dithiocarbamato Glycoconjugates as Potential Anticancer Agents: Design, Physico‐Chemical Characterization, and <i>In Vitro</i> Biological Activity To develop new metal-based glycoconjugates as potential anticancer agents, three gold(III)-dithiocarbamato glycoconjugates of the type [Au<sup>III</sup>Br<sub>2</sub>(SSC-Inp-GlcN)] (Au3-5), their gold(I)-phosphine counterparts [Au<sup>I</sup>(SSC-Inp-GlcN)(PPh<sub>3</sub>)] (AuP3-5), and gold(I)-carbene analogs [Au<sup>I</sup>(SSC-Inp-GlcN)(Et<sub>2</sub>BzImy)] (AuC3-5) (Inp: isonipecotic moiety; GlcN: amino-glucose scaffold; Et<sub>2</sub>BzImy: 1,3-diethylbenzimidazol-2-ylidene moiety), as well as the corresponding non-glycosylated counterparts (Au1-2, AuP1-2, and AuC1-2) bearing a terminal ester or amide function, are generated and characterized by means of several analytical techniques (FT-IR, <sup>1</sup>H-/<sup>13</sup>C-NMR, UV-Vis, X-ray crystallography). Their stability under physiologically relevant conditions (phosphate-buffered saline solution) has also been evaluated. Contrary to the gold(III)-glycoconjugates, the glucose-functionalized gold(I) derivatives show a significant antiproliferative effect against colorectal adenocarcinoma (HT-29), metastatic breast adenocarcinoma (MDA-MB-231), and breast adenocarcinoma (MCF-7) cells, with IC<sub>50</sub> values in the low micromolar range, the gold(I)-phosphine derivatives turning up to be the best performers. Cell uptake studies show no evident correlation between cell growth inhibition and cellular uptake, and the use of glucose-free cell culture media and a GLUT1 inhibitor rules out the involvement of glucose transporters in cell internalization, thus suggesting alternative cell death pathways such as acting at extracellular level (especially for the gold(I) derivatives). Glycoconjugate ; In vitro ; Chemistry ; Combinatorial chemistry ; Biological activity ; Biochemistry ; Computational biology ; Nanotechnology ; Biology ; Materials science Organometallic Compounds Synthesis and Characterization ; Corrosion Behavior and Inhibition ; Metal complexes synthesis and properties
Authors: Kazuya Miyazaki | K. Teranishi | Hiroshi Matsuda | Kyohei Matsuo | Mitsuaki Yamauchi | Yoshiyuki Mizuhata | Nobutaka Shioya | Takeshi Hasegawa | Hiroko Yamada
Source: Advanced Materials Interfaces (article, 2025-02-28)
Field: Materials Science — Materials Chemistry

Single‐Crystal Organic Field‐Effect Transistors Based on 5,15‐Bisaryl‐Tetrabenzoporphyrins: Synthesis, Structure, and Charge Transport Properties Abstract This study reports the fabrication and performance of single‐crystal organic field‐effect transistors (SC‐OFETs) based on three 5,15‐bisaryl‐tetrabenzoporphyrin ( BP ) derivatives: C8Ph‐BP , C8Ph‐Ph‐BP , and Ph‐BP , where C8Ph and Ph are 4‐ n ‐octylphenyl and phenyl groups, respectively. These compounds are designed to investigate how meso ‐substituted C8Ph and Ph groups affect molecular packing and charge transport properties of BP derivatives. X‐ray crystallography analysis confirms that all derivatives exhibit a herringbone packing structure. SC‐OFETs using single crystals of each derivative demonstrate maximum hole mobilities of 1.64 cm 2 V − ¹ s − ¹ for C8Ph‐BP , 0.89 cm 2 V − ¹ s − ¹ for C8Ph‐Ph‐BP , and 1.21 cm 2 V − ¹ s − ¹ for Ph‐BP . The high mobility of C8Ph‐BP is attributed to its interdigitated parallel π‐stacking, enhanced by van der Waals interactions between n ‐octyl groups. In contrast, Ph‐BP and C8Ph‐Ph‐BP show lower charge mobilities. This work demonstrates the influence of the n ‐octyl and meso ‐phenyl groups on the packing arrangements and the charge transport efficiency in SC‐OFETs, offering insights into optimizing organic semiconductors for high‐performance electronic applications. Materials science ; Charge (physics) ; Field-effect transistor ; Transistor ; Field (mathematics) ; Chemical physics ; Organic semiconductor ; Optoelectronics ; Nanotechnology ; Voltage ; Electrical engineering ; Quantum mechanics ; Physics Porphyrin and Phthalocyanine Chemistry ; Conducting polymers and applications ; Luminescence and Fluorescent Materials
Authors: Mingyue Wu | Albertus D. Handoko | Kexin Zhu | Lee Chi-Lik Ken | Philip W. Miller | Mark R. Crimmin | Balamurugan Ramalingam
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Electrochemical dehydrogenative intramolecular C–C coupling for expedient carbazole synthesis An electrochemical method for carbazole synthesis <i>via</i> dehydrogenative aryl-aryl coupling of arylamines under metal-free conditions at ambient temperature is presented. The reactivity of arylamines is rationalised by cyclic voltammetry and density functional theory (DFT) studies to provide a preliminary understanding of the observed regioselectivity. Carbazole ; Intramolecular force ; Electrochemistry ; Coupling (piping) ; Chemistry ; Combinatorial chemistry ; Materials science ; Stereochemistry ; Photochemistry ; Physical chemistry ; Electrode Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; CO2 Reduction Techniques and Catalysts
Authors: Konstantinos G. Froudas | Giasemi K. Angeli | Pantelis N. Trikalitis
Source: Chemistry - A European Journal (article, 2025-06-28)
Field: Chemistry — Inorganic Chemistry

Implementation of the Hard‐Soft Acid‐Base Principle for the Direct Synthesis of Bimetallic Zirconium‐Nickel and Hafnium‐Nickel Metal‐Organic Frameworks with a Polar Pore Environment An important direction in MOFs is the development of materials with well-defined and ordered heterogeneity toward novel functionalities and control of important properties at the atomic scale. A great approach is the designed synthesis of mixed-metal MOFs (M'MOFs) made of different building units based on distinct metal cations. However, their in-situ formation and co-assembly into an extended crystalline framework present great challenges due to the different kinetic and thermodynamic parameters. We report the successful synthesis of two isostructural, bimetallic Zr-Ni and Hf-Ni M'MOFs following the hard and soft acid and base (HSAB) principle. Single-crystal X-ray diffraction analysis revealed the formation of a 3D structure that features an in-situ formed [Ni(HPyC)<sub>4</sub>Cl<sub>2</sub>]<sup>4-</sup> 4-c nonplanar metallo-ligand that bridges 8-c Zr(Hf)<sub>6</sub>-clusters. The resulting (4, 8)-c scu-type framework shows polygonal 1D channels, with a largest pore diameter of approximately 9 Å, decorated by Cl<sup>-</sup> anions. This polar pore environment was found fully accessible, and both materials were investigated for Xe/Kr and CO<sub>2</sub>/CH<sub>4</sub> separation. The results are very promising, showing that the IAST selectivity calculated for a 20:80 Xe/Kr molar mixture is 8.2 and 7.1 at 298 K for the Zr_Ni-scu-MOF-1 and Hf_Ni-scu-MOF-1, respectively, which is comparable to some of the best-performing materials. Bimetallic strip ; Nickel ; Hafnium ; Zirconium ; Materials science ; Polar ; Metal ; Base metal ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing ; Extraction and Separation Processes