jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eida S. Al‐Farraj | Adel M. Younis
Source: Applied Organometallic Chemistry (article, 2025-05-02)
Field: Chemistry — Organic Chemistry

Co/Ampyrone‐MOF as a Green Nanocatalyst for One‐Pot Synthesis of Xanthene Derivatives ABSTRACT In the present work, Co/Ampyrone‐MOF was synthesized via the solvothermal method. The synthesized Co/Ampyrone‐MOF was then analyzed using various methods, including SEM, EDX, XRD, and FT‐IR. This metal–organic framework (MOF) was employed as a heterogeneous nanocatalyst in the preparation of xanthene derivatives (3a‐3j) through a one‐pot, solvent‐free condensation reaction. The reaction involved combining two moles of dimedone (2) with one mole of aldehydes (1) at temperatures between 60°C and 70°C. This simple and efficient method resulted in a high yield of xanthene derivatives, short reaction times, and an easy purification process with no unwanted by‐products. Prepared compounds (3a‐3j) underwent PASS online analysis, which revealed that the compounds have displayed inhibitory activity against testosterone 17beta‐dehydrogenase, so a molecular docking study was performed for compounds (3a‐3j) with 1JTV target. The docking results showed a good affinity of the prepared xanthene derivatives to bind with 1JTV protein in comparison with steroidal compound STX1040. Xanthene ; Chemistry ; Combinatorial chemistry ; Organic chemistry Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Reactions ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Gloria Acosta | Martha M. Flores‐Leonar | Jazmín García-Ramírez | Víctor M. Ugalde‐Saldívar | Alfredo Vázquez
Source: Chemistry (article, 2025-06-18)
Field: Chemistry — Organic Chemistry

Nature-Inspired Redox Active Organic Molecules: Design, Synthesis, and Characterization of Pyridine Derivatives In this article, we present experimental and theoretical studies of pyridine derivatives (pyDs) inspired by natural systems to investigate the electron transfer processes occurring in aqueous media and elaborate a theoretical model that adequately predicts the behavior of new derivatives. Our results might be relevant to scientific and technological applications, including energy storage, redox-active scaffolds for organic synthesis, photoredox catalysis, and new materials. The synthesis of eight pyDs is reported. To improve water solubility, six new compounds are hexafluorophosphate alkylammonium salts. The pyDs exhibit irreversible redox processes, with electron-donating substituents decreasing the cathodic peak potential while electron-withdrawing groups increase it; when both substituents are present, the latter effect prevails. A computational study was performed to investigate the electrochemical behavior of the synthesized compounds and design new electroactive pyDs. DFT calculations provided the predominant species’ redox potentials and acidity constants to elaborate Pourbaix diagrams for each compound. The synthesized molecules exhibit a two-electron-one-proton dismutation process in the water pH window. Beyond this range, stabilized radical species undergo one-electron exchange processes. We correlated experimental and calculated parameters, screening 22 additional derivatives to evaluate their electrochemical behavior, identifying potential candidates capable of performing a one-electron transfer process in the pH window of water, revealing new applications for pyDs. Pourbaix diagram ; Chemistry ; Redox ; Electrochemistry ; Electron transfer ; Pyridine ; Molecule ; Aqueous solution ; Combinatorial chemistry ; Proton-coupled electron transfer ; Computational chemistry ; Photochemistry ; Organic chemistry ; Physical chemistry ; Electrode Free Radicals and Antioxidants ; Electrochemical Analysis and Applications ; Photochemistry and Electron Transfer Studies
Authors: Yilin Zhang | Zhixiang Dai | Zihan Tan | Hongli Yang | Shengyang Zhou | Zhongming Li
Source: ChemRxiv (preprint, 2025-04-07)
Field: Materials Science — Materials Chemistry

RETRACTED: Observation of Anisotropic Phonon-Electron Coupling in Two-Dimensional Covalent Organic Frameworks Covalent organic frameworks (COFs) are promising organic semiconductors for energy conversion and storage, yet their electronic structure and electron-lattice interaction remain unclear. This is especially critical in 2D COFs, where covalent and van der Waals interactions along orthogonal dimensions create inherent anisotropy. Herein, six 2D COFs with diverse bond types, stacking modes, and side-group-controlled conjugation were synthesized to comparatively explore their electronic and thermal transport properties. It reveals that phonon-electron coupling (PEC) shows strong direction dependence. Along the c-axis, Fröhlich-like interactions generate quasi-large polarons, while negligible momentum exchange occurs in the a-b plane. Further testing showed that thermal conductivity and PEC strength are positively correlated, a phenomenon significantly differing from traditional semiconductors. We verify that the interlayer PEC hardens the phonon frequency and induces in-plane acoustic phonon bunching, which substantially benefits the heat transport efficiency. Proof-of-concept experiments with a highly oriented 2D COF film demonstrated extreme thermal transport anisotropy. The difference in λ values between the perpendicular directions is nearly two orders of magnitude, meanwhile, the in-plane λ value reaches up to 20 W·m⁻¹·K⁻¹. This work provides a basic understanding of the transport behaviors of 2D COFs and highlights their great potential as a highly thermal conductive material. Anisotropy ; Coupling (piping) ; Phonon ; Electron ; Covalent bond ; Condensed matter physics ; Materials science ; Physics ; Quantum mechanics ; Composite material Covalent Organic Framework Applications
Authors: Hani Nasser Abdelhamid
Source: European Cells and Materials (article, 2025-12-31)
Field: Chemistry — Inorganic Chemistry

Metal-organic frameworks (MOFs) for bone treatment and mineralization Metal-organic frameworks (MOFs) have emerged as a flexible class of porous materials with tunable physicochemical properties, making them well-suited for biomedical applications, particularly bone regeneration and biomineralization. This review analyzes recent advances in MOF-based methodologies for bone tissue engineering, highlighting various MOFs, particularly biologically-based metalorganic frameworks (BioMOFs) and bioactive MOFs, and their roles in mimicking natural mineralization processes. MOFs can be applied as carriers for biomineralizing multiple biological targets, such as proteins, enzymes, bacterial cells, and viruses, enabling controlled encapsulation, protection, and functional delivery. Considerable focus is placed on the mechanisms by which MOFs promote osteogenesis and angiogenesis, including the pH-responsive or enzyme-activated release of osteoinductive ions such as calcium (Ca2+), magnesium (Mg2+), zinc (Zn2+), and strontium (Sr2+) from frameworks composed of alkaline-earth and transition-metal ions. MOF-based materials can be used to treat various bone disorders, including osteoporosis, osteomyelitis, bone malignancies, and diabetic bone anomalies, through several proposed mechanisms, including drug delivery, immunomodulation, antibacterial effects, and neovascularization promotion. Integrating MOFs with hydrogels, electrospun membranes, and functionalized three-dimensional (3D) scaffolds yields synergistic effects that enhance bone tissue regeneration. Challenges were discussed, including biocompatibility, biodegradability, and ion toxicity. Hopefully, this review provides insights into prospective methodologies for the systematic design of multifunctional MOF platforms for clinical use in orthopedic and regenerative medicine. Mineralization (soil science) ; Bone tissue ; Biocompatible material ; Scaffold ; Regenerative medicine ; Strontium ; Calcium Metal-Organic Frameworks: Synthesis and Applications ; Bone Tissue Engineering Materials ; Bone Metabolism and Diseases
Authors: Swellam W. Sharshir | Sabbah Ataya | Heba G. El‐Attar | Lotfy A. Lotfy | Ahmed A. El‐Naggar | Ahmed El‐Harairy | Mohamed M. Kedra | Abdulrhman M. Alaraj | Ahmed S. Sowayan | Rashid Khan | Mahmoud Abdelfatah | Abdelhamid El‐Shaer
Source: Global Challenges (review, 2025-08-26)
Field: Chemistry — Organic Chemistry

Nanocomposites for Water Treatment, Photocatalysis, and Challenges: A Systematic Review The finite supply of water on this planet led researchers to investigate nanocomposites, which are unique compounds with great performance and many applications. Many researchers are now interested in photocatalytic degradation methods due to their ability to facilitate both spontaneous and non-spontaneous reactions using light energy. The review's objective is to explain what nanocomposites mean, their types, various preparation procedures, and various characterisation approaches, and to employ nanocomposites in catalytic applications for wastewater treatment. It also seeks to compile some of the research on this topic. Through bibliometric analysis, the lineage and the extent to which countries are interested in publishing research on this issue in various methods of narration are illustrated. Nanocomposites can be used as catalysts to remove more than 90% of Cr (VI) after 120 min, phosphate (99.77%), ammonia (65.65%), Nitrite (99.98%) and remove several dyes such as Direct Blue 14 (94.57%), Congo Red (90.23%), Sunset Yellow (83.56%), brilliant cresol blue (BCB) (98.80%), neutral red (NR) (98.33%), methylene blue (MB) (99.6%) and more. Finally, challenges faced by nanocomposites in wastewater treatment are analyzed and summarized. Photocatalysis ; Nanocomposite ; Nanotechnology ; Materials science ; Environmental science ; Chemistry ; Catalysis Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Ari F. Fischer
Source: ChemRxiv (preprint, 2025-02-20)
Field: Materials Science — Materials Chemistry

Determining Site Requirements for Reactive Species in Multi-Site Catalysis on Metal Surfaces Using Excluded Areas Many metal-catalyzed reactions (e.g., hydrogenolysis, (de)hydrogenation, and hydro-deoxygenation) involve reactive species with molecular volumes that extend beyond the cross-sectional areas of exposed metal atoms. The kinetic behaviors of such reactions are well described by lattice-based models that account for adsorbates occupying multiple adjacent sites (i.e., exposed metal atoms). Site requirements are often inferred from the number of metal atoms an adsorbate coordinates to, which can underpredict the number of contiguous sites that are inaccessible to co-adsorbates by lateral repulsion. Here, we instead determine adsorbate site requirements from the surface areas they exclude from co-adsorbates. These areas are determined from adsorbate structures, optimized previously using density functional theory (DFT), by projecting their molecular volumes onto the surface plane (AS) or by tracing their areas with a circular probe that represents co-adsorbates (Aenc). These excluded areas agree with those inferred from the experimentally measured saturation coverages of eight polyatomic adsorbates on Pt(111) and Ni(111). They predict a number of sites needed for ethane hydrogenolysis on Ir nanoparticles (two to three exposed Ir atoms) that is consistent with previous kinetic measurements and DFT calculations. The areas further estimate site requirements for benzene hydrogenation on Pt nanoparticles (six exposed Pt atoms) that accurately describe rate dependences on benzene pressure, under physically realistic benzene and H-adatom coverages and with adsorption enthalpies consistent with experimental benchmarks. Excluded areas therefore offer a practical and accurate way to determine site requirements in multi-site kinetic models, facilitating mechanistic studies and guiding ab initio catalyst design for reactions of bulky molecules that inevitably cover multiple contiguous surface atoms. Catalysis ; Metal ; Environmental science ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Machine Learning in Materials Science
Authors: Ezzat H. Elshazly | G. Abd elfadeel | Lin Yang | Xiqi Li | Emad A. Ewais | Ahmed M. Sadek | Taher M. Taha | Omar Fathy | Omar Mohammad Atta | Wenzong Liu
Source: Frontiers in Chemistry (article, 2025-09-24)
Field: Materials Science — Materials Chemistry

Sustainable biosynthesis, physiochemical characterization, cytotoxicity, and antimicrobial evaluation of novel chromium oxide nanoparticles The biosynthesis of nanoparticles (NPs) has attracted significant interest due to their diverse biological applications. However, the potential for NPs synthesis using plant resources from <i>Vicia monantha</i> Retz remains largely unexplored. Notably, this study marks the first use of this specific plant for the biosynthesis of chromium oxide nanoparticles (Cr<sub>2</sub>O<sub>3</sub>NPs). In the present study, the single phase of Cr<sub>2</sub>O<sub>3</sub> was confirmed at a calcination temperature 700 °C for the synthesized NPs. The crystallite sizes increased from 14 nm to 20 nm with the increase in the calcination temperature to 900 °C for 2 h. Ultraviolet-visible (UV-VIS) light spectroscopy revealed that the samples are semiconductor materials, according to the observed values of energy band gap. The developed Cr<sub>2</sub>O<sub>3</sub>NPs did not show any toxicity toward NIH-3T3 fibroblasts. The results demonstrated that Cr<sub>2</sub>O<sub>3</sub>NPs exhibited good antimicrobial activity against two bacterial strains (<i>Escherichia coli</i> and <i>Staphylococcus aureus</i>) and two fungal strains (<i>Candida albicans</i> and <i>Aspergillus sp</i>.), producing clear inhibition zones of 0.26 cm, 0.21 cm, 0.28 cm, and 0.3 cm, respectively, after 24 h. The Cr<sub>2</sub>O<sub>3</sub>NPs exhibit successful green synthesis, notable biocompatibility, and antimicrobial properties, making them highly promising for various applications and opening possibilities for the utilization of nanoparticles in antimicrobial systems. Calcination ; Antimicrobial ; Chromium ; Nanoparticle ; Nanomaterials ; Crystallite ; Oxide Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Takashi Ito | Elise A Skinner
Source: CrystEngComm (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Electrochemistry-induced deposition for controlled formation of metal–organic framework films on insulator and conductor substrates Zeolitic imidazolate framework-8 (ZIF-8) thin films of controlled thickness and area can be formed under a cathodic working electrode, showcasing a simple means of direct fabrication of thin metal–organic framework (MOF) films on various substrates. Conductor ; Electrochemistry ; Deposition (geology) ; Materials science ; Insulator (electricity) ; Metal ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Electrode ; Chemistry ; Metallurgy ; Composite material ; Engineering ; Geology Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Analytical Chemistry and Sensors
Authors: Vagif М. Abbasov | Ayaz M. Mammadov | Rufat E. Azizov | Rena A. Jafarova | Musa M. Mustafayev | Fargana T. Alizadeh | Rufana R. Mammadova
Source: PPOR (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Green synthesis and dft calculations of 4'-(2-phenyl-1h-phenanthro[9,10-d]imidazol-1-yl)-[1,1'-biphenyl]-4-amine In the presented work, an aromatic substituted phenanthroimidazole was synthesized under microwave conditions and in the presence of ionic liquid catalysts using phenanthrene-9,10-dione, ammonium acetate, benzaldehyde, and benzidine.The synthesis reaction was carried out under five different conditions, and the results were compared.The highest yield (reaction time: 10 min, yield: 88.7%) was achieved using the combined application of microwave irradiation and the 1,4-dimethylpiperazine dihydrosulfate catalyst.The structure of the reaction product and the catalysts was investigated using NMR and FTIR spectral analysis methods.Theoretical calculations of the compound were performed using the ORCA-4.2.1 computational package and the DFT method.In the geometric optimization, the 6-31G(d,p) basis sets and the B3LYP level of theory were used.In the optimized structures, bond lengths and angles were calculated, and key quantum chemical parameters such as E HOMO , E LUMO , chemical hardness, chemical softness, electronegativity, chemical potential, electrophilicity index, ionization potential, and electropositivity were studied.Based on the analysis of the quantum chemical parameters and electronic properties of the molecule, it is predicted that the compound, with a moderate energy gap (4.088 eV), could be used in applications such as organic semiconductors, solar cells, or light-emitting diodes (OLEDs) Biphenyl ; Amine gas treating ; Chemistry ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of heterocyclic compounds ; Synthesis and Reactions of Organic Compounds
Authors: M. A. Jayasri | G. Shyamala | Gurugubelli Thirumalarao
Source: E3S Web of Conferences (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Nano Material Application in Wastewater Treatment Acid rain and water pollution resulting from industrial effluents, agricultural runoff and domestic discharges have become matters of global concern. To overcome these challenges, the use of nanomaterials in the removal of pollutants in wastewater is still known to be a novel and effective solution. This review paper aims at discussing the various types of nanomaterials namely, nanoparticles, nanocomposites and nanostructures and the way they have been used in improving the treatment of wastewater. It describes the process of adsorption, catalytic degradation, and membrane filtration, which are the three main ways through which pollutants such as heavy metals, organic compounds and bacterial pathogens are eliminated from water by nanomaterials. The review underscores other benefits of nanomaterials including high specific surface area, activity and potential for regeneration, which stand them in good stead for effectiveness and sustainability in water treatment processes. It addresses the issues related to the increased application of nanomaterials, such as their effect on the environment, a question of cost, and possibility to expand the use of nanomaterials. Future work directions are then identified based on burn-out issues applicable to future studies on multifunctional nanomaterial synthesis and in the progressive incorporation of nanotechnology with conventional wastewater treatment systems. Nano- ; Wastewater ; Materials science ; Environmental science ; Nanotechnology ; Process engineering ; Waste management ; Engineering ; Composite material Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanomaterials for catalytic reactions
Authors: Guozheng Zhang | Sitong Li | Libo Chang | Zelin Zhao | Tianze Zhang | Si Chen | Xuehang Wang | Zhe Wu | Tianpeng Ding | Xu Xiao
Source: Rare Metals (article, 2025-12-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

MXene‐Based Electromagnetic Attenuation Materials in Microwave and Terahertz Bands ABSTRACT MXenes exhibit considerable potential for developing high‐performance electromagnetic (EM) shielding and absorption materials operating across microwave and terahertz frequencies, due to their tunable surface chemistry and exceptional charge carrier transport properties. Nevertheless, a profound understanding and precise manipulation of their broadband attenuation mechanisms remain challenging. In this review, we first examine Ti 3 C 2 T x MXene as a representative system to explore EM attenuation mechanisms through polarization and conductive loss models across microwave and terahertz bands. We then discuss tuning strategies, including component tailoring, interlayer regulation, film architecture, and dynamic modulation, which are supported by both classic and emerging studies, and evaluate their impact on attenuation performance. Finally, we outline future research priorities and development directions for MXene‐based EM attenuation materials. By synthesizing recent advances, this review aims to establish the structure–property relationships in MXenes and to provide forward‐looking insights for the field. Terahertz radiation ; Attenuation ; MXenes ; Microwave ; Electromagnetic shielding ; Broadband ; Polarization (electrochemistry) ; Absorption (acoustics) Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Advanced Antenna and Metasurface Technologies
Authors: Hafeezur Rehmaan | Jaspal Singh | Payal Devi | Nawal Kishor | Nitish Kumar | Payal Sharma | Anjali
Source: Asian Journal of Chemistry (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Tailoring of Copper(II) Oxide-Cellulose Nanocomposites for Efficient Photocatalytic Degradation of Thymol Blue The widespread release of synthetic dyes into aquatic ecosystems poses a serious environmental risk as a result of their toxicity, persistence and resistance to biodegradation. In this study, cellulose extracted from banana peels was combined with synthesized copper(II) oxide nanoparticles to fabricate CuO-cellulose nanocomposites for visible-light-driven degradation of thymol blue (ThB). The cellulose was isolated through sequential alkaline treatment, bleaching and acid hydrolysis, while CuO nanoparticles were prepared via co-precipitation and subsequent calcination. The nanocomposites were obtained by refluxing CuO with dispersed cellulose under alkaline conditions. Structural and compositional analyses through XRD, FTIR, XPS and FE-SEM/EDX confirmed the monoclinic CuO phase, the preservation of cellulose crystallinity and uniform nanoparticle anchoring on the cellulose matrix. UV-Vis DRS and Tauc analysis revealed that incorporation of cellulose effectively narrowed the band gap of CuO, enhancing visible-light absorption and interfacial charge transfer. Photocatalytic performance was assessed using ThB dye under controlled pH and temperature. Among the investigated compositions, the CuO-cellulose (3%) nanocomposite at 0.20 g/L exhibited the highest degradation efficiency, attributed to improved adsorption capacity, suppressed charge recombination and enhanced ROS generation. The results demonstrate the synergistic interaction between CuO and cellulose, offering a low-cost, sustainable and efficient photocatalyst for the removal of organic pollutant under visible light. Cellulose ; Nanocomposite ; Photocatalysis ; Crystallinity ; Nanoparticle ; Microcrystalline cellulose ; X-ray photoelectron spectroscopy ; Adsorption Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Advanced Cellulose Research Studies