jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kousik Routh | Aranya Kar | Chullikkattil P. Pradeep
Source: Dalton Transactions (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Modulating the catalytic properties of decavanadate hybrids using a mixed counterion strategy for selective oxidation of thiophene-based sulfides and detoxification of mustard gas simulant Selective oxidation of sulfides to sulfoxides, especially thiophene-based sulfides, is a challenging task. Herein, we report a mixed counterion strategy in polyoxometalate (POM) chemistry to tune the selectivity of sulfoxidation reaction catalyzed by decavanadate cluster-based hybrids using H<sub>2</sub>O<sub>2</sub> as the oxidant under ambient conditions. By employing two different aryl sulfonium counterions (ASCIs) bearing different organic functional groups (phenol/aldehyde/salicylaldehyde/2,6-diformyl phenol) in a 1 : 1 synthetic feed ratio, we have generated a series of decavanadate-based hybrids HY1-HY6. Different functional groups on the periphery of hybrids HY1-HY6 helped control the efficiency and selectivity of the sulfoxidation reaction by fine-tuning the electronic and supramolecular effects of these hybrids as catalysts. Further, these hybrids were also applied as catalysts for detoxifying 2-chloroethyl ethyl sulfide (CEES), a mustard gas simulant. The hybrid HY5, with a structural formula (DFHPDS)<sub>2</sub>(FPDS)<sub>2</sub>[H<sub>2</sub>V<sub>10</sub>O<sub>28</sub>](H<sub>2</sub>O)<sub>3</sub> (DFHPDS = (3,5-diformyl-4-hydroxyphenyl)dimethylsulfonium, and FPDS = (4-formylphenyl)dimethylsulfonium) showed the best catalytic properties in the series, with up to 99% conversion and 85% and 99% selectivity towards sulfoxide in the case of dibenzothiophene (DBT) and CEES, respectively. This study's findings open new avenues for tuning the catalytic properties of POM-based hybrids toward selective organic transformation reactions by using a mixed counterion strategy. Counterion ; Thiophene ; Catalysis ; Detoxification (alternative medicine) ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Inorganic chemistry ; Ion ; Medicine Chemical Synthesis and Reactions
Authors: Muhamad Rizal | Ervin Nurhayati | Bieby Voijant Tangahu | Lingga Manunggal Bhakti
Source: Dampak (article, 2025-07-25)
Field: Materials Science — Materials Chemistry

Nano-MgO Synthesis and Characterization using MgCl2 via Precipitation Method This study examined the synthesis of nano-MgO via a precipitation method involving technical-grade magnesium chloride (MgCl2) as the starting material and ammonium hydroxide (NH4OH) as the precipitating agent. The objective of this study was to fine-tune the synthesis procedure by altering the concentration of NH4OH (0.5% and 1%) and to assess the properties of the resulting nanoparticles in terms of their suitability for applications. The properties of the synthesized nano-MgO were identified using X-ray fluorescence (XRF), X-ray diffraction (XRD), iodine number adsorption, and Brunauer-Emmett-Teller (BET) analysis to evaluate the oxides content, minerals formed and the crystallinity, adsorption capacity, surface area, and porosity. The findings show that, compared to 1%, a concentration of 0.5% NH4OH produced a superior MgO. A nano-MgO with 87.1% purities (of dominantly periclase phase), with an average crystallite grain size of 11.383 nm was formed. The iodine adsorption capacity of 243.01 mg/g, BET surface area of 43.4298 m2/g, and average pore diameter of 9.0002 nm were achieved, indicating formation of nanoporous structure, well-suited for a wide range of industrial use. Whereas when using 1% NH4OH, the purity only reached 83% (of the same dominant phase) with an average crystallite grain size of 11.691 nm, and iodine number of 197.98 mg/g. This research findings indicate that the precipitation method using 0.5% NH4OH is the effective method for producing high-quality nano-MgO from technical grade precursor with improved adsorption capabilities and suitability for large-scale fabrication. Keywords: Nano-MgO, Precipitation, Characterization Characterization (materials science) ; Nano- ; Precipitation ; Materials science ; Coprecipitation ; Chemical engineering ; Nanotechnology ; Composite material ; Engineering ; Physics ; Meteorology Magnesium Oxide Properties and Applications
Authors: Steven De Feyter
Source: ECS Meeting Abstracts (article, 2025-07-11)
Field: Materials Science — Materials Chemistry

On-Surface Synthesis of Carbon Nanostructures at the Liquid-Solid Interface Deciphering the structure and dynamics underlying the formation of covalent and non-covalent organic-based 2D crystalline materials is crucial for controlling their quality, including defect density and dimensions. A comprehensive understanding of these characteristics is essential for fine-tuning their properties. In this work, we highlight the application of scanning probe microscopy—specifically scanning tunneling microscopy (STM)—to explore the structure and behavior of substrate-supported metal-organic frameworks (sMOFs) and covalent organic frameworks (sCOFs) at the liquid-solid interface. We present strategies for monitoring and managing the degree of crystallinity in sMOFs and delve into the monolayer growth of sCOFs, focusing on real-time observation of nucleation and growth processes. Additionally, we examine morphological features of sMOFs and sCOFs, including their chirality, and explore methods to induce and regulate multilayer formation. Notably, we also investigate the role of the electric field generated by the STM tip in triggering and controlling (de)polymerization processes. Solid surface ; Interface (matter) ; Nanostructure ; Materials science ; Nanotechnology ; Carbon fibers ; Surface (topology) ; Chemical engineering ; Wetting ; Chemistry ; Composite material ; Engineering ; Chemical physics ; Geometry Carbon Nanotubes in Composites ; Surface Chemistry and Catalysis ; Force Microscopy Techniques and Applications
Authors: Taito Hashimoto | Ryusei Oketani | Ichiro Hisaki
Source: Small (article, 2025-10-22)
Field: Chemistry — Inorganic Chemistry

Composition Dependent Dynamic Behaviors of Non‐Stoichiometric Cocrystalline Hydrogen‐Bonded Organic Frameworks Non-stoichiometric multicomponent crystals have the potential not only to fine-tune material properties but also to emerge new functionalities. In this paper, the composition-dependent dynamic transformation of non-stoichiometric cocrystalline hydrogen-bonded organic frameworks (NS-HOFs) composed of tetrakis(4-carboxyphenyl)hexahydropyrene and -pyrene derivatives (CP-Hp and CP-Py, respectively) is reported. Isostructural mono-component frameworks of CP-Hp and CP-Py (CP-Hp-1 and CP-Py-1, respectively) underwent structural transformation into the corresponding shrunk frameworks (CP-Hp-2 and CP-Py-2, respectively) by spontaneous release of the included solvent molecules, where the transformation speed of CP-Hp-1 is faster than that of CP-Py-1. NS-HOFs of CP-Hp and CP-Py, denoted by CP-HpPy-1(x), where x is the mixing ratio of CP-Hp, show the transformation into CP-HpPy-2(x), and the transformation behaviors strongly depend on the composition ratio. Interestingly, the transformation speed is not proportional to the composition ratio, while the maximum speed is observed for CP-HpPy-1(0.5). This is, to the best of these knowledge, the first example of composition-dependent structural changes in non-stoichiometric cocrystalline frameworks, demonstrating that dynamic behaviors can be modulated nonlinearly by the composition of the frameworks and shedding light on new aspects of porous soft crystals. Isostructural ; Transformation (genetics) ; Composition (language) ; Porosity ; Mixing (physics) ; Metal-organic framework Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Kongki Gogoi | Pavan Kumar Matsa | Gowtami Allada | Sourav Chakraborty
Source: Asian Journal of Organic Chemistry (article, 2025-11-15)
Field: Chemistry — Organic Chemistry

Structural Modifications to Fine Tune the Redox Characteristics of Catenane ABSTRACT Catenanes, an intriguing class of mechanically interlocked molecules (MIMs), have garnered substantial attention due to their dynamic redox‐responsive behaviors and unique topological architectures. The interlocked nature of these systems allows precise control of molecular motion under electrochemical stimuli, which is valuable in designing molecular machines and devices. This review highlights contemporary advancements in the structural modification of catenanes to fine‐tune their redox properties. Emphasis is placed on how changes in substitution patterns, coordination environments, and macrocyclic components curb redox behavior and facilitate reversible molecular switching. By integrating insights from both metal‐containing and metal‐free systems, we outline strategies for developing responsive catenane architectures with potential applications in molecular electronics, sensors, and nanomechanical devices. Catenane ; Redox ; Molecular machine ; Molecule ; Molecular electronics ; Electrochemistry ; Molecular switch Supramolecular Chemistry and Complexes ; Crystallography and molecular interactions ; Supramolecular Self-Assembly in Materials
Authors: Stanislav Piletsky | Erin Keblish | Alec Goffin | Xiaojia Jin | Ming Zheng | Mijin Kim | Daniel A. Heller
Source: ChemRxiv (preprint, 2025-05-15)
Field: Materials Science — Materials Chemistry

Handle-free conjugation of small molecules generates tunable emissive defects on carbon nanotubes Few chemical methods controllably generate sp³ defects on single-walled carbon nanotubes (SWCNTs) in such a way as to preserve or modulate their excitonic photoluminescence. We describe herein a new substrate-catalyzed functionalization reaction that enables conjugation of diverse small molecules lacking traditional SWCNT conjugation handles, resulting in quantum well defects with tunable near-infrared emission properties. This reaction is highly versatile – we describe herein the conjugation of over 200 unique small molecules including alcohols, amines, carbonyls, phenyl groups, alkyl chains, amino acids and peptides. The optical properties of the resulting nanotubes can be precisely tuned through the choice of conjugated molecule, as the electronic structure of the attached group governs the relative configuration of defects within the graphitic lattice. These molecularly driven effects allow fine-tuning of the emission wavelength, enabling rational design of nanotube-based fluorophores across the near-infrared window. Carbon nanotube ; Molecule ; Materials science ; Nanotechnology ; Carbon fibers ; Optoelectronics ; Chemistry ; Composite material ; Organic chemistry Carbon Nanotubes in Composites ; Graphene research and applications ; Fullerene Chemistry and Applications
Authors: Sinhyeop Kim (19831669) | Hanna Jääskö (22040566) | Kyoung Chul Park (3909430) | Sami Malola (1280148) | Hannu Häkkinen (1270866) | Sarah S. Park (7305428)
Source: Figshare (article, 2025-08-12)
Field: Materials Science — Materials Chemistry

Tuning the ElectricalProperties through Metal-Ion-MediatedAssembly in Au<sub>25</sub> Nanocluster-Based Frameworks Au nanoclusters (NCs), with discrete electronic structures and tunable properties, are promising building blocks for nanoelectronics. However, maximizing their potential requires a deeper understanding of precise control over intercluster interactions, which is crucial for charge transport. Here, we leverage coordination chemistry to fine-tune intercluster distances in NC-based frameworks by incorporating coordinating metal ions (Mg<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>, or Cu<sup>2+</sup>) into [Au<sub>25</sub>(<i>p</i>-HMBA)<sub>18</sub>]<sup>−</sup> NCs. Single-crystal X-ray diffraction reveals that four isostructural frameworks have systematic lattice parameter variations, driving a 31-fold enhancement in the electrical conductivity. Density functional theory calculations further reveal semiconductor-like electronic structures and highlight that Cu<sup>2+</sup>-coordinated frameworks exhibit more efficient charge transport due to the presence of Cu 3d states near the Fermi level. This atomic-level investigation of intercluster distance effects and electrical property tuning through coordinating ion incorporation establishes design principles for engineering electronic properties in NC frameworks, enabling the development of precisely tunable and high-performance nanoelectronic materials. Nanoclusters ; Isostructural ; Density functional theory ; Leverage (statistics) ; Electronics ; Ion ; Lattice (music) Nanocluster Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Chemistry and Materials
Authors: Haitao Li | Tian‐Lu Sheng | Xin‐Tao Wu | Yuehong Wen
Source: Chemical Engineering Journal (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Controlled surface chiral modification of 2D layered MOFs matrices for full-color circularly polarized luminescence Luminescence ; Surface modification ; Conjugated system ; Chirality (physics) ; Circular polarization ; Encryption Luminescence and Fluorescent Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Dong Chen | Jian Liu | Chun‐Long Chen | Guo-Wei Wei
Source: ArXiv.org (preprint, 2025-09-23)
Field: Materials Science — Materials Chemistry

Interaction Topological Transformer for Multiscale Learning in Porous Materials Porous materials exhibit vast structural diversity and support critical applications in gas storage, separations, and catalysis. However, predictive modeling remains challenging due to the multiscale nature of structure-property relationships, where performance is governed by both local chemical environments and global pore-network topology. These complexities, combined with sparse and unevenly distributed labeled data, hinder generalization across material families. We propose the Interaction Topological Transformer (ITT), a unified data-efficient framework that leverages novel interaction topology to capture materials information across multiple scales and multiple levels, including structural, elemental, atomic, and pairwise-elemental organization. ITT extracts scale-aware features that reflect both compositional and relational structure within complex porous frameworks, and integrates them through a built-in Transformer architecture that supports joint reasoning across scales. Trained using a two-stage strategy, i.e., self-supervised pretraining on 0.6 million unlabeled structures followed by supervised fine-tuning, ITT achieves state-of-the-art, accurate, and transferable predictions for adsorption, transport, and stability properties. This framework provides a principled and scalable path for learning-guided discovery in structurally and chemically diverse porous materials. Scalability ; Topology (electrical circuits) ; Transformer ; Generalization ; Porous medium ; Granularity ; Porosity Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Surface Chemistry and Catalysis
Authors: Minchao Liu | Zirui Lv | Peng Yao | Yufang Kou | Tiancong Zhao | Hongyue Yu | Jia Jia | Lifei Gao | Cheng Shang | Fan Zhang | Dongyuan Zhao | Xiaomin Li
Source: Angewandte Chemie (article, 2025-01-22)
Field: Chemistry — Inorganic Chemistry

Unlocking Advanced Architectures of Single‐Crystal Metal–Organic Frameworks Abstract The synthesis of metal–organic frameworks (MOFs) with diverse geometries has captivated considerable interest due to their manifestation of novel and extraordinary properties. While much progress has been made in shaping regular polyhedral single‐crystal MOFs, the creation of more complex, topologically intricate nanostructures remains a largely unexplored frontier. Here, we present a refined site‐specific anisotropic assembly and etching co‐mediation approach to fabricate a series of hierarchical MOF nanohybrids and single‐crystal MOFs. This approach yields ZIF‐8&amp;mSiO 2 nanohybrids with diverse topologies, alongside derived single‐crystal MOF nanoparticles exhibiting intricate morphologies such as hexapods, nested nanocages, and octopods. Our method involves the selective growth of six mSiO 2 nanoplates on the {100} facets of ZIF‐8 nanocubes, forming the cubic‐shaped ZIF‐8&amp;mSiO 2 nanohybrids, with the concurrent etching of the {110} facets of initial ZIF‐8 nanocubes. By fine‐tuning this balance between the growth and etching, we achieved precise morphological control, transforming cubic nanohybrids into intricate hexapods nanohybrids. Additionally, secondary epitaxial growth of homo‐ or hetero‐MOFs on these hybrids led to ZIF‐8&amp;mSiO 2 &amp;MOF composites with six mSiO 2 inlays. Finally, selective alkaline etching of the mSiO 2 compartments result in single‐crystal MOF nanoparticles with unprecedented and sophisticated morphologies, such as hexapods, nested nanocages, octopods. This work advances the field of MOF nanostructure design, opening new avenues for the development of sophisticated, multifunctional materials. Metal-organic framework ; Single crystal ; Nanotechnology ; Metal ; Materials science ; Chemistry ; Crystallography ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Machine Learning in Materials Science
Authors: Juan Lei | L J Pei | Ying Huang | Xiaoli Ren | Lijun Cheng | Shuang Wang | Jiancheng Wang
Source: Journal of Solid State Chemistry (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Precise modulation the coordination microenvironment and the phase of MnO2 for superior toluene catalytic property Toluene ; Catalysis ; Property (philosophy) ; Modulation (music) ; Chemistry ; Phase (matter) ; Chemical engineering ; Crystallography ; Combinatorial chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Dušan Dimić | Stefan G. Perendija | Violeta Jevtović | Jasmina M. Dimitrić Marković | Aleksandra Rakić
Source:  (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Crystallographic, quantum-chemical, and biomolecular interaction study of a europium(III) complex with pyridoxal-semicarbazone ligand This study presents a comprehensive structural and computational investigation of a novel europium(III) complex coordinated with one protonated and one deprotonated pyridoxal- semicarbazone (PLSC) ligand. Europium(III) complexes are of growing interest due to their characteristic luminescent and magnetic properties, which make them promising candidates for cancer theranostic applications. The crystal structure, resolved by single-crystal X-ray diffraction (SC-XRD), reveals a nine-coordinate Eu(III) center stabilized through tridentate ONO coordination mode by both PLSC and PLSC-H ligands, a bidentate nitrate ion, and a coordinated water molecule, [Eu(PLSC)(PLSC-H)(NO₃)(H₂O)]·[NO₃]·3H₂O. Hirshfeld surface analysis and QTAIM topology analysis confirmed the presence of strong hydrogen bonding and partially covalent metal–ligand interactions. Spectrofluorimetric studies demonstrated selective binding of the complex near Trp214 in human serum albumin (HSA), and efficient intercalation into calf thymus deoxyribonucleic acid (ctDNA), displacing ethidium bromide (EtBr). Binding free energy values (ΔGb = −36.4 kJ mol⁻¹ for HSA and −21.7 kJ mol⁻¹ for ctDNA) and molecular docking simulations supported these findings, emphasizing the role of hydrogen bonding and electrostatic interactions. The mixed protonation states of the ligands contribute to fine-tuning of the coordination geometry and electronic properties. These results underscore the potential of the Eu(III)–pyridoxal-semicarbazone complex as a multifunctional agent for biomolecular recognition, targeted drug delivery, and luminescent imaging in biomedical systems. Hydrogen bond ; Protonation ; Deprotonation ; Denticity ; Supramolecular chemistry ; Docking (animal) ; Intercalation (chemistry) ; Ligand (biochemistry) ; Non-covalent interactions Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties ; Protein Interaction Studies and Fluorescence Analysis
Authors: Monika Nijhawan | Rajeswari Aleti | Sailaja Gunnam | Dr Trapti Saxena
Source: Journal of Research in Pharmacy (article, 2025-08-22)
Field: Chemistry — Physical and Theoretical Chemistry

Effect of cocrystallization in augmentation of in vitro and in vivo performance of irbesartan Pharmaceutical co-crystals are a promising approach for fine-tuning the physicochemical properties of active pharmaceutical ingredients (APIs) like solubility and dissolution. The current study describes generation of irbesartan cocrystal with succinic acid, its characterization and bioavailability assessment. Irbesartan (poorly water- soluble drug) is used in treatment of diseases like hypertension, heart failure, myocardial infarction and diabetic nephropathy. It is a fluffy material, with relatively low bulk and tap density. Irbesartan has certain undesirable flow characteristics, for example, is sticky and can adhere to surfaces such as tablet punch faces and dies, causing problems in tableting, Hence, cocrystal was prepared to enhance solubility, dissolution, bioavailability and to improve its micromeritic properties. Solvent drop grinding method was used to formulate irbesartan-succinic acid cocrystal. Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR), and Powder X-Ray Diffraction (PXRD) were used to identify the emergence of a new crystalline phase. Saturation solubility studies were conducted in 0.1NHCl solution. The pharmacokinetic behavior of irbesartan and its cocrystal was investigated in male Albino rats. The significant improvement in solubility and dissolution rate was observed in the case of cocrystals than pure irbesartan. The AUC0-24 hr of the cocrystal and Cmax was found to be 1.65-fold and 1.56-fold increase respectively in terms of bioavailability as compared to the pure drug. Hence Cocrystal approach can be successfully used for solid state manipulation for the possible improved bioavailability of BCS class II drugs – irbesartan. Irbesartan ; In vivo ; In vitro ; Pharmacology ; Chemistry ; Materials science ; Medicine ; Internal medicine ; Biology ; Biochemistry ; Biotechnology Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems
Authors: Edwin J. Gonzalez (19928703) | Sofia C. Santamarina (14320599) | Anton Y. Khmelnitskiy (19928706) | Ana L. Moore (1279170) | Daniel A. Heredia (7011395)
Source: Figshare (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

BOPYRENPY: AModular Strategy toward StructurallyTunable Seven-Membered BF<sub>2</sub>‑Chelated Chromophores A modular Knoevenagel condensation between 2-formylpyrroles and cyanomethylpyridine derivatives, followed by a chelation reaction, enables the synthesis of seven-membered BF<sub>2</sub>-chelated dyes, termed BOPYRENPY. This versatile strategy enhances structural diversity and functional applicability. In addition, our approach supports the late-stage incorporation of donor units via Suzuki coupling, allowing fine-tuning of fluorescence, Stokes shifts, and HOMO–LUMO energy levels. These findings establish BOPYRENPY as a versatile platform for next-generation chromophores based on 7-membered-ring dyes coordinated by BF<sub>2</sub>. Chromophore ; Knoevenagel condensation ; Modular design ; Modular construction ; Modularity (biology) ; Condensation Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Molecular Sensors and Ion Detection