Chemistry

18 pages, 6466 KB

Open AccessArticle

Copper-Mediated Leaching of LiCoO₂ in H₃PO₄: Kinetics and Residue Transformation

by Dragana Medić, Ivan Đorđević, Maja Nujkić, Vladan Nedelkovski, Aleksandra Papludis, Stefan Đorđievski and Nataša Gajić

Chemistry 2025, 7(6), 203; https://doi.org/10.3390/chemistry7060203 - 17 Dec 2025

Viewed by 531

Abstract

The recycling of spent lithium-ion batteries (LIBs) requires efficient and sustainable methods for recovering critical metals. In this study, the leaching behavior of LiCoO₂ cathode material obtained from spent LIBs was investigated in phosphoric acid, using copper powder recovered from waste LIBs [...] Read more.

The recycling of spent lithium-ion batteries (LIBs) requires efficient and sustainable methods for recovering critical metals. In this study, the leaching behavior of LiCoO₂ cathode material obtained from spent LIBs was investigated in phosphoric acid, using copper powder recovered from waste LIBs as a reducing agent. Leaching experiments were conducted under various conditions (temperature, solid-to-liquid ratio, agitation rate) and compared with systems without copper. In the absence of copper, lithium and cobalt, recoveries after 30 min were approximately 77% and 23%, respectively. The addition of copper significantly enhanced leaching, achieving >96% recovery for both metals at 80 °C, with most extraction occurring within the first 30 min. Kinetic analysis using the shrinking core model indicated a mixed-control mechanism involving both surface chemical reaction and product layer diffusion. The calculated activation energies were 20.2 kJ·mol⁻¹ for lithium and 16.1 kJ·mol⁻¹ for cobalt. Solid residues were characterized by X-ray diffraction (XRD) and scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS). XRD results revealed that the composition of the residues varied with leaching temperature: Co₃O₄ was consistently detected, whereas Cu₈(PO₃OH)₂(PO₄)₄·7H₂O appeared only when leaching was performed above 50 °C. Thermodynamic calculations supported the reductive role of copper and provided insight into possible reaction pathways. These findings confirm the effectiveness of copper-mediated leaching in phosphoric acid and demonstrate that temperature strongly influences residue phase evolution, thereby offering valuable guidance for the design of sustainable LIB recycling processes. Full article

(This article belongs to the Section Green and Environmental Chemistry)

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13 pages, 3264 KB

Open AccessArticle

Insight into the Adsorption Behavior of Cd(II) and Pb(II) from Mud by HCl-Modified Coconut Shell Biochar: Experimental and DFT Studies

by Xingzhi Pang, Hong Jiang, Jianbing Yang, Chaolan Zhang, Mingjun Pang, Rui Chen, Jing Li, Bin Sun, Dongming Yang, Lang Su and Zhiqi Zhai

Chemistry 2025, 7(6), 202; https://doi.org/10.3390/chemistry7060202 - 17 Dec 2025

Viewed by 525

Abstract

This study investigated the efficiency of biochar in eliminating Cd(II) and Pb(II) ions from slurries generated from construction-derived waste materials. The construction waste slurry samples consisted of genuinely contaminated sludge sediments. To improve the adsorption capacity of biochar for metal ions, coconut shell-derived [...] Read more.

This study investigated the efficiency of biochar in eliminating Cd(II) and Pb(II) ions from slurries generated from construction-derived waste materials. The construction waste slurry samples consisted of genuinely contaminated sludge sediments. To improve the adsorption capacity of biochar for metal ions, coconut shell-derived biochar was subjected to hydrochloric acid treatment. The modified biochar demonstrated an improved porous structure and showed a higher concentration of oxygen-containing functional groups compared to the untreated biochar. After a 48 h contact with the contaminated slurry, the treated biochar attained removal efficiencies of 21.15% for Cd(II) and 19.43% for Pb(II). The kinetic study of the adsorption process conformed to a pseudo-second-order model. Density functional theory (DFT) computations clarified the adsorption mechanism of Cd(II) and Pb(II) by carboxyl (-COOH) and hydroxyl (-OH) functional groups. The findings demonstrated that functional groups contribute lone-pair electrons for the adsorption of heavy metal ions. The carboxyl (-COOH) functional group exhibited a greater affinity for binding Cd(II) and Pb(II) ions than the hydroxyl (-OH) group, which explains the improved adsorption efficiency seen in biochar treated with hydrochloric acid. These findings offer theoretical validation for the use of hydrochloric acid-modified biochar as an efficient adsorbent for the remediation of sludge contaminated with Cd(II) and Pb(II). Full article

(This article belongs to the Section Green and Environmental Chemistry)

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22 pages, 6309 KB

Open AccessTutorial

CQPES: A GPU-Aided Software Package for Developing Full-Dimensional Accurate Potential Energy Surfaces by Permutation-Invariant-Polynomial Neural Network

by Junhong Li, Kaisheng Song and Jun Li

Chemistry 2025, 7(6), 201; https://doi.org/10.3390/chemistry7060201 - 17 Dec 2025

Viewed by 811

Abstract

Accurate potential energy surfaces (PESs) are the prerequisite for precise studies of molecular dynamics and spectroscopy. The permutationally invariant polynomial neural network (PIP-NN) method has proven highly successful in constructing full-dimensional PESs for gas-phase molecular systems. Building upon over a decade of development, [...] Read more.

Accurate potential energy surfaces (PESs) are the prerequisite for precise studies of molecular dynamics and spectroscopy. The permutationally invariant polynomial neural network (PIP-NN) method has proven highly successful in constructing full-dimensional PESs for gas-phase molecular systems. Building upon over a decade of development, we present CQPES v1.0 (ChongQing Potential Energy Surface), an open-source software package designed to automate and accelerate PES construction. CQPES integrates data preparation, PIP basis generation, and model training into a modernized Python-based workflow, while retaining high-efficiency Fortran kernels for processing dynamics interfaces. Key features include GPU-accelerated training via TensorFlow, the robust Levenberg–Marquardt optimizer for high-precision fitting, real time monitoring via Jupyter and Tensorboard, and an active learning module that is built on top of these. We demonstrate the capabilities of CQPES through four representative case studies: CH₄ to benchmark high-symmetry handling, CH₃CN for a typical unimolecular isomerization reaction, OH + CH₃OH to test GPU training acceleration on a large system, and Ar + H₂O to validate the active learning module. Furthermore, CQPES provides direct interfaces with established dynamics software such as Gaussian 16, Polyrate 2017-C, VENUS96C, RPMDRate v2.0, and Caracal v1.1, enabling immediate application in chemical kinetics and dynamics simulations. Full article

(This article belongs to the Collection Featured Reviews, Perspectives, and Commentaries in Contemporary Chemistry)

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13 pages, 860 KB

Open AccessArticle

How Are Discoveries in Chemistry Made? Insight from Three Discoveries and Their Impact

by Mario Pagliaro, Adele Muscolo, Mariateresa Russo, Francesco Mauriello, Giuseppe Avellone, Paolo Salvatore Calabrò and Rosaria Ciriminna

Chemistry 2025, 7(6), 200; https://doi.org/10.3390/chemistry7060200 - 16 Dec 2025

Viewed by 893

Abstract

Learning how discoveries in chemistry are made and utilized by the users of innovation in chemistry offers several benefits both to chemistry innovation practitioners and to research policy makers. We study the research and societal impact of three discoveries in chemistry reported between [...] Read more.

Learning how discoveries in chemistry are made and utilized by the users of innovation in chemistry offers several benefits both to chemistry innovation practitioners and to research policy makers. We study the research and societal impact of three discoveries in chemistry reported between 2002 and 2022. The analysis confirms that, also in chemistry, science does not develop in a linear fashion, and that scientific developments continue to occur, driven by curiosity from self-determined researchers whose work is driven by intrinsic motivation relying on intellectual gratification. Companies in numerous industrial sectors, well beyond the chemical industrial sector, greatly benefit from chemistry innovation developed at public research institutes and universities. An obvious consequence is that policy makers should continue to support the work of chemistry research institutions using taxpayer money, leaving researchers free to choose research topics and the way to conduct research. Full article

(This article belongs to the Special Issue Celebrating the 50th Anniversary of Professor Valentine Ananikov)

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21 pages, 3282 KB

Open AccessArticle

Valorization of Coconut Husk for Mitigating Antimicrobial Resistance: Mechanistic Insights into Ciprofloxacin Removal from Water

by Esther Olajumoke Olagunju and Matthew Alexander

Chemistry 2025, 7(6), 199; https://doi.org/10.3390/chemistry7060199 - 11 Dec 2025

Viewed by 596

Abstract

Antibiotic residues such as ciprofloxacin in aquatic systems contribute to antimicrobial resistance and environmental contamination. Conventional treatment processes are often insufficient for removing pharmaceutical contaminants. In this study, activated carbon synthesized from coconut husk using orthophosphoric acid was evaluated for ciprofloxacin adsorption through [...] Read more.

Antibiotic residues such as ciprofloxacin in aquatic systems contribute to antimicrobial resistance and environmental contamination. Conventional treatment processes are often insufficient for removing pharmaceutical contaminants. In this study, activated carbon synthesized from coconut husk using orthophosphoric acid was evaluated for ciprofloxacin adsorption through equilibrium, kinetic, and thermodynamic analyses. The adsorption capacities were 42.34 mg/g for commercial activated carbon (AC) and 36.72 mg/g for synthesized coconut husk activated carbon (CHAC), at an initial ciprofloxacin concentration of 50 mg/L, achieving 85% and 73% removal, respectively. The experimental data obtained were analyzed using five isotherm models (Langmuir, Freundlich, Temkin, Dubinin–Radushkevich, and Sips). The Sips isotherm better describes AC sorption data than the Freundlich isotherm model for the CHAC, indicating heterogeneous surface coverage. The kinetic model investigation showed a better fit with the Elovich model for AC and the pseudo-second-order model for CHAC, as indicated by higher R² values and lower sum-of-squares errors. Thermodynamic parameters indicated spontaneous and exothermic processes, while SEM analysis confirmed surface porosity and heterogeneity. The results demonstrate that the chemically activated coconut husk is an efficient, low-cost, and sustainable material for mitigating pharmaceutical contamination and addressing antimicrobial resistance in water systems. Full article

(This article belongs to the Section Green and Environmental Chemistry)

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41 pages, 5530 KB

Open AccessReview

The Role of Surface Chemistry in Carbon-Supported Metal-Catalyzed Processes of Fine Organic Synthesis

by Linda Zh. Nikoshvili, Elena S. Bakhvalova and Mikhail G. Sulman

Chemistry 2025, 7(6), 198; https://doi.org/10.3390/chemistry7060198 - 11 Dec 2025

Viewed by 1268

Abstract

At present, various carbon materials are available as supports for metal-containing catalytic species. Carbon-based materials find application in many industrial heterogeneous catalytic processes, such as selective hydrogenation, oxidation, cross-coupling, etc. The simplicity of preparation, low cost, high stability, and the possibility of tuning [...] Read more.

At present, various carbon materials are available as supports for metal-containing catalytic species. Carbon-based materials find application in many industrial heterogeneous catalytic processes, such as selective hydrogenation, oxidation, cross-coupling, etc. The simplicity of preparation, low cost, high stability, and the possibility of tuning surface composition and porosity cause the widespread use of metal catalysts supported on carbon materials. The surface chemistry of carbon supports plays a crucial role in catalysis, since it allows for control over the sizes of metal particles and their electronic properties. Moreover, metal-free functionalized carbonaceous materials themselves can act as catalysts. In this review, we discuss the recent progress in the field of the application of carbon supports in catalysis by metals, with a focus on the role of carbon surface functionalities and metal-support interactions in catalytic processes used in fine organic synthesis. Among carbon materials, functionalized/doped (O, N, S, P, B) activated carbons, graphenes, carbon nanotubes, graphitic carbon nitride, and carbonizates of polymers are considered supports for mono- and bimetallic nanoparticles. Full article

(This article belongs to the Special Issue Celebrating the 50th Anniversary of Professor Valentine Ananikov)

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9 pages, 2016 KB

Open AccessArticle

Electron Interaction-Enhanced Photocatalytic Degradation of Tetracycline over Fe/UIO-66

by Junjie Xu, Bingyan Wang, Yuhao Wang, Jinyu Yang and Changxin Li

Chemistry 2025, 7(6), 197; https://doi.org/10.3390/chemistry7060197 - 11 Dec 2025

Viewed by 476

Abstract

The excessive use of tetracycline (TC) poses a severe threat to the health of humans and ecosystems. Environmentally friendly photocatalytic technology can be effectively used to degrade TC. In this study, an Fe-modified UIO-66 (Fe/UIO-66) catalyst was prepared via a solvothermal method. The [...] Read more.

The excessive use of tetracycline (TC) poses a severe threat to the health of humans and ecosystems. Environmentally friendly photocatalytic technology can be effectively used to degrade TC. In this study, an Fe-modified UIO-66 (Fe/UIO-66) catalyst was prepared via a solvothermal method. The structural and optical properties were investigated to elucidate how the electronic interaction between Fe and UIO-66 influenced the light absorption capacity of Fe/UIO-66. A xenon lamp was used to simulate sunlight, and TC was taken as the target pollutant. The results of photocatalytic experiments showed that the degradation efficiency of Fe/UIO-66 for TC reached 80% within 120 min, superior to that of UIO-66. In addition, the experiment also investigated the influence of inorganic salt ions on the catalytic performance, proving that Fe/UIO-66 could be applied for the efficient removal of TC in complex water bodies. Full article

(This article belongs to the Special Issue Modern Photochemistry and Molecular Photonics)

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21 pages, 2917 KB

Open AccessArticle

Ruthenium, Rhodium, and Iridium α-Diimine Complexes as Precatalysts in Carbon Dioxide Hydrogenation and Formic Acid Decomposition

by Juan C. Segura-Silva, Miguel A. Cabrera-Briseño, Ricardo González-Cruz, Sara A. Cortes-Llamas, José G. Alvarado-Rodríguez, Elvia Becerra-Martínez, A. Aaron Peregrina-Lucano and I. Idalia Rangel-Salas

Chemistry 2025, 7(6), 196; https://doi.org/10.3390/chemistry7060196 - 4 Dec 2025

Viewed by 771

Abstract

This study describes a series of water-soluble half-sandwich ruthenium(II), rhodium(III), and iridium(III) complexes with α-diimine ligands containing substituted aromatic groups. These ligands were derived from glyoxal and 2-aminophenol (a), 4-methyl-2-aminophenol (b), 4-aminophenol (c), phenyl hydrazine (d [...] Read more.

This study describes a series of water-soluble half-sandwich ruthenium(II), rhodium(III), and iridium(III) complexes with α-diimine ligands containing substituted aromatic groups. These ligands were derived from glyoxal and 2-aminophenol (a), 4-methyl-2-aminophenol (b), 4-aminophenol (c), phenyl hydrazine (d), and 1-aminonaphthalene (e). The ruthenium(II) (1b–1e), rhodium(III) (2a–2c, 2e), and iridium(III) complexes (3a–3e) were obtained by reacting the ligands (a–e) with the corresponding dimeric precursor [(η⁶-p-cym)RuCl₂]₂ (p-cym = p-cymene) or [(η⁵-Cp*)MCl₂]₂ (Cp* = pentamethylcyclopentadienyl, M = Rh, Ir) in air and under nonanhydro conditions. The air-stable and water-soluble ruthenium(II), rhodium(III), and iridium(III) complexes were characterized via nuclear magnetic resonance spectroscopy and electrospray ionization–mass spectrometry. The structures of complexes [(η⁶-p-cym)Ru(d)Cl]Cl, 1d; [(η⁵-Cp*)Ir(a)Cl]Cl, 3a; and [(η⁵-Cp*)Ir(c)Cl]Cl, 3c were determined via single-crystal X-ray diffraction. Additionally, the complexes exhibited catalytic activity as precatalysts in formic acid decomposition. Complex [(η⁵-Cp*)Ir(d)Cl]Cl, 3d achieved turnover number (TON) and turnover frequency (TOF) values of up to 2150 and 3861 h⁻¹, respectively, at short reaction times. In the hydrogenation of carbon dioxide, [(η⁶-p-cym)Ru(e)Cl]Cl, 1e attained TON and TOF values of up to 1385 and 69.25 h⁻¹, respectively. Full article

(This article belongs to the Section Catalysis)

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19 pages, 2087 KB

Open AccessArticle

Selective Adsorption of Vanadyl Porphyrin on Solid Adsorbent in the Presence of Polycyclic Aromatic Hydrocarbon: Kinetics, Equilibrium, and Thermodynamic Studies

by Xiu Chen, Chen Huang, Haidong Li, Suoqi Zhao and Linzhou Zhang

Chemistry 2025, 7(6), 195; https://doi.org/10.3390/chemistry7060195 - 4 Dec 2025

Viewed by 528

Abstract

The presence of vanadium compounds in heavy oils poses a significant challenge by poisoning and deactivating refining catalysts, making their removal an essential processing step. However, this process is challenged by the competitive adsorption of abundant polycyclic aromatic hydrocarbons (PAHs) in heavy oils, [...] Read more.

The presence of vanadium compounds in heavy oils poses a significant challenge by poisoning and deactivating refining catalysts, making their removal an essential processing step. However, this process is challenged by the competitive adsorption of abundant polycyclic aromatic hydrocarbons (PAHs) in heavy oils, due to the similar conjugated π-electron structure of PAHs and vanadyl porphyrins. In the presented study, the adsorption behaviors of vanadyl octaethylporphyrin (VOOEP) and 1-methylpyrene (1-MP) on various solid adsorbents were investigated. Among the adsorbents studied, the primary secondary amine adsorbent (PSA) demonstrated superior performance, achieving high VOOEP adsorption capacity and exceptional selectivity, even in the presence of a large excess of 1-MP. The adsorption kinetics, isotherms, and thermodynamics of VOOEP and 1-MP onto PSA were studied. Four common kinetic models (pseudo-first-order, pseudo-second-order, Elovich, and intraparticle diffusion) were used for data fitting. The adsorption isotherms were modeled using Langmuir, Freundlich, and Dubinin-Radushkevich (D-R) isotherms. The adsorption kinetics for both VOOEP and 1-MP on PSA were best described by the pseudo-second-order model, while equilibrium data were well fitted by the Freundlich isotherm. Thermodynamic analysis confirmed that the adsorption of VOOEP and 1-MP on PSA is a spontaneous and exothermic process. The practical applicability of PSA was confirmed with a heavy deasphalted oil (HDAO), where it efficiently removed vanadium with high selectivity, with lower co-adsorption of desirable oil components. The results indicate that PSA is a promising adsorbent for effectively removing vanadium compounds from heavy oils. Full article

(This article belongs to the Section Molecular Organics)

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20 pages, 4154 KB

Open AccessArticle

PEG-Coated Nanostructured NiO Synthesized Sonochemically in 1,2-(Propanediol)-3-methylimidazolium Hydrogen Sulfate Ionic Liquid: DFT, Structural and Dielectric Characterization

by Ghania Dekkiche, Yassine Chaker, Abdelkader Benabdellah, EL-Habib Belarbi, Noureddine Harid, Mustapha Hatti, Abdelhalim Zoukel, Abdelaziz Rabehi and Mustapha Habib

Chemistry 2025, 7(6), 194; https://doi.org/10.3390/chemistry7060194 - 4 Dec 2025

Viewed by 660

Abstract

In this work, nickel oxide nanoparticles (NiO NPs) were synthesized sonochemically in the ionic liquid 1,2-(propanediol)-3-methylimidazolium hydrogen sulfate ([PDOHMIM⁺][HSO₄⁻]) at different loadings (8 wt.%, 15 wt.%, and 30 wt.%), and subsequently coated with polyethylene glycol (PEG). Structural characterization [...] Read more.

In this work, nickel oxide nanoparticles (NiO NPs) were synthesized sonochemically in the ionic liquid 1,2-(propanediol)-3-methylimidazolium hydrogen sulfate ([PDOHMIM⁺][HSO₄⁻]) at different loadings (8 wt.%, 15 wt.%, and 30 wt.%), and subsequently coated with polyethylene glycol (PEG). Structural characterization (XRD, FTIR, TEM, TGA) confirmed a cubic NiO spinel phase with an average crystallite size of ~8 nm, which increased to 20–28 nm after PEG coating. Electrical measurements (100 Hz–1 MHz) showed that AC conductivity (σAC) increased with both frequency and NiO content, whereas the dielectric constant (ε′) and loss tangent (tan δ) decreased with frequency. DFT calculations (B3LYP/6–311+G(2d,p)) on the [PDOHMIM⁺][HSO₄⁻] ion pair showed that there were strong hydrogen bonds, an uneven charge distribution, and stable electrostatic interactions that help keep NiO NPs stable and spread them evenly in the ionic liquid. In general, both experimental and theoretical studies show that PEG-coated [NiO NPs + IL] nanostructures exhibit improved dielectric stability, enhanced interfacial polarization, and tunable electronic properties. Full article

(This article belongs to the Section Chemistry at the Nanoscale)

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15 pages, 1999 KB

Open AccessArticle

Construction of an Internal Standard Ratiometric Al³⁺ Selective Fluorescent Probe Based on Rhodamine B-Modified Naphthalimide-Grafted Chitosan Polymer

by Mei Yang, Shaobai Wen, Jun Zhang, Xiangxiang Li and Chunwei Yu

Chemistry 2025, 7(6), 193; https://doi.org/10.3390/chemistry7060193 - 3 Dec 2025

Viewed by 594

Abstract

Most reported fluorescent Al³⁺ probes rely on fluorescence signal enhancement or quenching. Since the change in fluorescence intensity is the sole detection signal, various factors such as instrumental efficiency, environmental conditions, and probe concentration can interfere with the signal output. In contrast, [...] Read more.

Most reported fluorescent Al³⁺ probes rely on fluorescence signal enhancement or quenching. Since the change in fluorescence intensity is the sole detection signal, various factors such as instrumental efficiency, environmental conditions, and probe concentration can interfere with the signal output. In contrast, ratiometric probes, which utilize two emission bands for self-calibration, provide significant advantages by minimizing or eliminating these uncertainties. In this study, a naphthalimide-rhodamine based the transition between the cyclic and open-ring forms of rhodamine as an Al³⁺-selective ratiometric probe, in which chitosan was identified as an ideal bridge and biocompatibility. The design concept was that when the target metal ion was present, the fluorescence intensity of naphthalimide remained largely unchanged, serving as an internal standard. In contrast, rhodamine B was employed to label the target molecules, with its fluorescence intensity varying in accordance with the target concentration. A series of experiments were carried out to investigate the fluorometric properties of the grafted polymer P. The results demonstrated that P exhibited selective interaction with Al³⁺ among the various metals tested. Using the fluorescence intensity ratio (I_{603 nm}/I_{538 nm}) of P, a good linear relationship was achieved for Al³⁺ concentrations ranging from 1.0 to 35.0 μM with a detection limit of 0.33 μM was obtained. Meanwhile, we employed the standard addition method for the quantitative analysis and detection of Al³⁺ in commercially available bottled water and tap water, achieving an ideal recovery rate. Full article

(This article belongs to the Special Issue Fluorescent Chemosensors and Probes for Detection and Imaging)

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10 pages, 1733 KB

Open AccessArticle

Cyclo[48]carbon—Evaluation of Its Inherent Magnetic Behavior and Anisotropy from DFT Calculations

by Peter L. Rodríguez-Kessler and Alvaro Muñoz-Castro

Chemistry 2025, 7(6), 192; https://doi.org/10.3390/chemistry7060192 - 1 Dec 2025

Viewed by 802

Abstract

Cyclo[48]carbon (C48) exhibits an aesthetically pleasant structure featuring a cyclic polyyne, and it serves as a prototypical medium-sized ring that moves us towards an understanding of its overall magnetic behavior in a challenging molecular shape through analysis of its induced magnetic field. The [...] Read more.

Cyclo[48]carbon (C48) exhibits an aesthetically pleasant structure featuring a cyclic polyyne, and it serves as a prototypical medium-sized ring that moves us towards an understanding of its overall magnetic behavior in a challenging molecular shape through analysis of its induced magnetic field. The isotropic induced magnetic field (NICS) profile shows a strong deshielding region at the ring center and a shielding region near the carbon rim, indicating antiaromatic behavior. Under a perpendicular magnetic field, a pronounced deshielding cone extends from the ring center, whereas a parallel external field induces a localized shielding near the carbon backbone. This results in significant magnetic anisotropy above and below the ring plane, characteristic of its medium-sized cyclic structure. Decomposition of the magnetic shielding highlights that paramagnetic effects predominantly govern the magnetic response and anisotropy of C48, with diamagnetic contributions playing a minor role. These insights suggest that chemical modifications targeting frontier orbitals could effectively tune the magnetic properties of cyclo[48]carbon, providing a foundation for the design of substituted derivatives with tailored diamagnetic anisotropy for advanced material applications. Full article

(This article belongs to the Special Issue Aromaticity and Antiaromaticity: Refining Concepts and Expanding Perspectives)

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21 pages, 2859 KB

Open AccessArticle

Microwave-Irradiated Eco-Friendly Multicomponent Synthesis of Substituted Pyrazole Derivatives and Evaluation of Their Antibacterial Potential

by Bahle L. Mntambo, Jamiu O. Aribisala, Saheed Sabiu, Senzekile Majola, Robert M. Gengan and Talent R. Makhanya

Chemistry 2025, 7(6), 191; https://doi.org/10.3390/chemistry7060191 - 1 Dec 2025

Viewed by 680

Abstract

The synthesis of novel pyrazole derivatives (SPDs) and their evaluation for antibacterial potential against Escherichia coli (E. coli), Pseudomonas aeruginosa (P. aeruginosa), Staphylococcus aureus (S. aureus), and Streptococcus pneumoniae (S. pneumoniae) was developed herein. These [...] Read more.

The synthesis of novel pyrazole derivatives (SPDs) and their evaluation for antibacterial potential against Escherichia coli (E. coli), Pseudomonas aeruginosa (P. aeruginosa), Staphylococcus aureus (S. aureus), and Streptococcus pneumoniae (S. pneumoniae) was developed herein. These compounds were obtained via a microwave-assisted eco-friendly multicomponent reaction (MCR) and were characterized for structural confirmation using ¹H NMR, ¹³C NMR, 2D experiments, TOF-MS, and FTIR spectrometry. Antibacterial activity, as measured by minimum inhibitory concentrations (MICs) of SPDs, ranged between 0.212 and 2.50 mg/mL against S. aureus, S. pneumoniae, P. aeruginosa, and E. coli. Compound 4e was the most potent against S. pneumoniae, with an MIC value of 0.0156 mg/mL compared with Amoxicillin’s MIC value of 0.0306 mg/mL. Thus, compound 4e was observed as a potential lead candidate against S. pneumoniae. Further corroboration by molecular docking at the active site of the key penicillin-binding protein (PBP) revealed that the most potent compounds against each organism showed comparable docking scores to those of amoxicillin. In addition, a pharmacokinetics study showed that synthesized SPDs were predicted to be orally bioavailable and non-inhibitors of cytochrome 3A4 and belong to drug classes 4 and 6. Hence, they were suitable for drug development and warrant further studies such as in vitro assays, in silico modeling, DFT studies, and machine learning for drug design. Full article

(This article belongs to the Section Medicinal Chemistry)

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21 pages, 6220 KB

Open AccessReview

High-Entropy Alloys for Electrocatalytic Water Oxidation: Recent Advances on Mechanism and Design

by Luyu Liu, Xiang Ding, Haotian Qin, Siyuan Tang, Linlin Xu and Fuzhan Song

Chemistry 2025, 7(6), 190; https://doi.org/10.3390/chemistry7060190 - 28 Nov 2025

Cited by 1 | Viewed by 1217

Abstract

Hydrogen energy has been regarded as a promising alternative to fossil fuels due to its high energy density and zero-pollution combustion nature. Compared to other hydrogen generation technologies, water electrolysis provides a promising route for high-purity hydrogen production. Therefore, the development of efficient [...] Read more.

Hydrogen energy has been regarded as a promising alternative to fossil fuels due to its high energy density and zero-pollution combustion nature. Compared to other hydrogen generation technologies, water electrolysis provides a promising route for high-purity hydrogen production. Therefore, the development of efficient electrocatalysts is of great significance. Particularly, high-entropy engineering strategies supply a novel multi-principal element catalyst platform due to their unique structural and electronic properties. This work systematically summarizes recent advancements on high-entropy alloys (HEAs) catalysts on electrocatalytic water oxidation. Especially, it focuses on elucidating two competing fundamental mechanisms: the adsorbate evolution mechanism (AEM) and the lattice oxygen-mediated mechanism (LOM), via high-entropy engineering, which can efficiently modulate electronic configurations and adsorption/desorption behavior. This work aims to supply a theoretical foundation and rational design principles for developing next-generation OER catalysts with high activity and stability. Full article

(This article belongs to the Collection Featured Reviews, Perspectives, and Commentaries in Contemporary Chemistry)

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17 pages, 1724 KB

Open AccessArticle

Adsorption of Crystal Violet Using Kaolin-Based Geopolymer

by Joshua Nosa Edokpayi

Chemistry 2025, 7(6), 189; https://doi.org/10.3390/chemistry7060189 - 26 Nov 2025

Cited by 1 | Viewed by 721

Abstract

The removal of synthetic dyes from water resources is essential for environmental protection and sustainable water management. This study aimed to develop and evaluate a kaolin-based geopolymer (KBG) for the adsorption of crystal violet (CV) dye from aqueous solutions. Natural kaolin, an abundant [...] Read more.

The removal of synthetic dyes from water resources is essential for environmental protection and sustainable water management. This study aimed to develop and evaluate a kaolin-based geopolymer (KBG) for the adsorption of crystal violet (CV) dye from aqueous solutions. Natural kaolin, an abundant aluminosilicate material in South Africa, was activated using an alkaline solution to form the geopolymer. The synthesized material was characterized using Fourier Transform Infrared Spectroscopy, Scanning Electron Microscopy coupled with Energy Dispersive X-ray Spectroscopy, and Brunauer–Emmett–Teller (BET) surface area analysis. Batch adsorption experiments were conducted to investigate the effects of contact time (5–180 min), adsorbent dosage (0.05–1.0 g), initial dye concentration (10–150 mg/L), temperature (30–50 °C), pH (2–12), and water chemistry on CV removal efficiency. Characterization results confirmed the successful conversion of kaolin to geopolymer, exhibiting a BET surface area of 11.18 m²/g. The optimum adsorption occurred at pH 10.2, where electrostatic attraction between the negatively charged geopolymer surface and the cationic dye molecules was maximized. Kinetic data fitted best to the pseudo-second-order model, while the Langmuir isotherm provided the best description of the equilibrium data. The adsorption mechanism was attributed to electrostatic attraction, hydrogen bonding, and π–π interactions between CV molecules and the geopolymer surface. Thermodynamic analysis confirmed that the adsorption process was spontaneous and endothermic, indicating enhanced dye uptake at elevated temperatures. Full article

(This article belongs to the Section Green and Environmental Chemistry)

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13 pages, 15558 KB

Open AccessArticle

A Bacteria Sol–Gel Template Approach to Form Palladium Core–Shell Catalysts for Suzuki–Miyaura Reactions

by Vitaliy N. Soromotin, Pavel V. Rybochkin, Violetta A. Pertseva and Olga A. Kamanina

Chemistry 2025, 7(6), 188; https://doi.org/10.3390/chemistry7060188 - 25 Nov 2025

Viewed by 513

Abstract

This study presents a sustainable and efficient method for fabricating core–shell structured palladium catalysts using a bacterial template and sol–gel synthesis. This synthesis aligns with green chemistry principles by minimizing waste and enhancing resource efficiency. Our results demonstrate that the bacterial template effectively [...] Read more.

This study presents a sustainable and efficient method for fabricating core–shell structured palladium catalysts using a bacterial template and sol–gel synthesis. This synthesis aligns with green chemistry principles by minimizing waste and enhancing resource efficiency. Our results demonstrate that the bacterial template effectively stabilizes Pd nanoparticles (NPs), preventing significant agglomeration during synthesis and subsequent calcination under different atmospheres and final temperatures. The catalyst samples were characterized by SEM, TEM, XRD, and TGA. The 1 wt% Pd/R@SiO₂ catalyst exhibited high activity in the Suzuki–Miyaura cross-coupling reaction, achieving competitive yields. Furthermore, the catalyst demonstrated a stable performance over five consecutive cycles. This work underscores the potential of biotemplated synthesis as a versatile and eco-friendly platform for producing high-performance, tunable catalysts. Full article

(This article belongs to the Special Issue Celebrating the 50th Anniversary of Professor Valentine Ananikov)

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21 pages, 3437 KB

Open AccessArticle

N/S Co-Doped Mesoporous Carbon Hollow Spheres: Toward Efficient and Durable Oxygen Reduction

by I. L. Alonso-Lemus, J. C. Carrillo-Rodríguez, B. Escobar-Morales and F. J. Rodríguez-Varela

Chemistry 2025, 7(6), 187; https://doi.org/10.3390/chemistry7060187 - 24 Nov 2025

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Abstract

This study reports the design of N- and S-doped ordered mesoporous carbon hollow spheres (OMCHS) as metal-free electrocatalysts for the oxygen reduction reaction (ORR) in alkaline media. Three electrocatalysts were synthesized using molecular precursors: (i) 2-thiophenemethanol (S-OMCHS), (ii) 2-pyridinecarboxaldehyde/2-thiophenemethanol (N1-S-OMCHS), and (iii) pyrrole/2-thiophenemethanol [...] Read more.

This study reports the design of N- and S-doped ordered mesoporous carbon hollow spheres (OMCHS) as metal-free electrocatalysts for the oxygen reduction reaction (ORR) in alkaline media. Three electrocatalysts were synthesized using molecular precursors: (i) 2-thiophenemethanol (S-OMCHS), (ii) 2-pyridinecarboxaldehyde/2-thiophenemethanol (N1-S-OMCHS), and (iii) pyrrole/2-thiophenemethanol (N2-S-OMCHS). Among them, S-OMCHS exhibited the best activity (E_onset = 0.88 V, E_½ = 0.81 V, n ≈ 3.95), surpassing both co-doped analogs. After conducting an accelerated degradation test (ADT), S-OMCHS and N1-S-OMCHS showed improved catalytic behavior and outstanding long-term stability. Surface analysis confirmed that performance evolution correlates with heteroatom reorganization: S-OMCHS retained and regenerated thiophene-S and C=O/quinone species, while N1-S-OMCHS converted N-quaternary into N-pyridinic/pyrrolic, both enhancing O₂ adsorption and *OOH reduction through synergistic spin–charge coupling. Conversely, oxidation of N and loss of thiophene-S in N2-S-OMCHS led to partial deactivation. These results establish a direct link between surface chemistry evolution and electrocatalytic durability, demonstrating that controlled heteroatom doping stabilizes active sites and sustains the four-electron ORR pathway. The approach provides a rational design framework for next-generation, metal-free carbon electrocatalysts in alkaline fuel cells and energy conversion technologies. Full article

(This article belongs to the Section Electrochemistry and Photoredox Processes)

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12 pages, 8478 KB

Open AccessArticle

Reversible Mussel-Inspired Adhesive from Strong and Tough Dynamic Covalent Crosslinking Polymer

by Zi-Han Zhao, Qikun Li, Yingpeng Zhou, Yinghong Zeng, Dandan Yang and Jiajun Fu

Chemistry 2025, 7(6), 186; https://doi.org/10.3390/chemistry7060186 - 24 Nov 2025

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Abstract

Adhesives represent an unparalleled material because of their wide utilization in various fields. However, reversible adhesives with recyclability or reprocessability are unexploited yet necessary in practical applications. Mussel-inspired chemistry is a powerful tool for the development of reversible adhesives owing to its multiple [...] Read more.

Adhesives represent an unparalleled material because of their wide utilization in various fields. However, reversible adhesives with recyclability or reprocessability are unexploited yet necessary in practical applications. Mussel-inspired chemistry is a powerful tool for the development of reversible adhesives owing to its multiple dynamic molecular-scale interactions. Here, we design and synthesize a mussel-inspired reversible adhesive with tough mechanical properties and great energy dissipation ability using a dynamic covalent crosslinking network. The mussel structure-based adhesive exhibits excellent adhesion strength and toughness due to the formed B–O bonds, coordination, and hydrogen interactions between substrates. Meanwhile, the dynamic boronic ester bonds endow the polymer with recyclability and debonding–rebonding capacity to satisfy the stable cyclic use of the materials, providing a sustainable adhesive for multi-bonding fields. Full article

(This article belongs to the Special Issue The Development of Supramolecular Self-Healing Polymers Driven by Non-Covalent Interactions)

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22 pages, 4045 KB

Open AccessArticle

Features of Synthesis, Crystal Structure, Thermal and Electrical Properties, XPS/NEXAFS Study of Pyrochlore-Type Bi₂Cr_0.5Co_0.5Nb₂O_9+Δ

by Nadezhda A. Zhuk, Nikolay A. Sekushin, Maria G. Krzhizhanovskaya, Vladislav V. Kharton, Danil V. Sivkov and Sergey V. Nekipelov

Chemistry 2025, 7(6), 185; https://doi.org/10.3390/chemistry7060185 - 24 Nov 2025

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Abstract

The phase-pure cubic pyrochlore of the Bi₂Cr_0.5Co_0.5Nb₂O_9+Δ composition can be successfully synthesized by a modified sol–gel method (Pecini method-PM) and a traditional solid-phase method (SPM). A feature of the solid-phase synthesis method is the [...] Read more.

The phase-pure cubic pyrochlore of the Bi₂Cr_0.5Co_0.5Nb₂O_9+Δ composition can be successfully synthesized by a modified sol–gel method (Pecini method-PM) and a traditional solid-phase method (SPM). A feature of the solid-phase synthesis method is the formation of bismuth(VI) chromates as intermediate synthesis products, which is confirmed by X-ray spectroscopy data (NEXAFS). During the sol–gel synthesis method, bismuth chromates are not formed due to the formation of the Bi₂₈O₃₂(SO₄)₁₀ salt, which is thermally stable up to 880 °C, preventing the interaction of bismuth(III) and chromium(III) oxides. The temperature of the final pyrochlore calcination during sol–gel synthesis is reduced by 100 °C (950 °C) compared to the solid-phase method. The crystal structure of pyrochlore (sp. gr. Fd-3m, PM, a = 10.49360(5) Å, Z = 4) was refined by the Rietveld method based on X-ray powder diffraction (XRD) data. NEXAFS Cr2p and Co2p spectra of ceramics synthesized at 1050 °C correspond to the charge states of Cr(III), Co(II) and Co(III) ions. The thermal expansion coefficient of the cell was calculated from high-temperature X-ray diffraction measurements in the range of 20–1200 °C. The thermal expansion coefficient (TEC) monotonically increases from 3.92 × 10⁻⁶ °C⁻¹ (20 °C) to 9.89 × 10⁻⁶ °C⁻¹ (1020 °C). Above 1110 °C, TEC decreases due to thermal dissociation of Bi₂Cr_0.5Co_0.5Nb₂O_9+Δ with the formation of CoNb₂O₆, Bi₂O₃. The mixed pyrochlore (PM) exhibits a moderately high permittivity of ∼97, and low dielectric losses of ∼2 × 10⁻³ at 1 MHz and ∼30 °C. The activation energy of conductivity of the high-temperature region is 0.89 eV. The electrical properties of pyrochlore were synthesized by the ceramic (SPM) and Pechini methods (PM) were analyzed. The electrical properties of the samples up to 400 °C were modeled using equivalent electrical circuits Full article

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16 pages, 8596 KB

Open AccessArticle

Green Synthesis of Activated Carbons from Coconut Coir Dust via Steam Activation for Supercapacitor Electrode Applications

by Jirayu Kongtip, Natapol Kanjulkeat, Thanapol Ninneit, Norapat Phanapadipong, Nattapat Chaiammart, Apiluck Eiad-ua, Ratiporn Munprom and Gasidit Panomsuwan

Chemistry 2025, 7(6), 184; https://doi.org/10.3390/chemistry7060184 - 24 Nov 2025

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Abstract

Activated carbons derived from coconut coir dust were synthesized via a two-step process combining carbonization and steam activation for application as electrode materials in supercapacitors. The influence of carbonization temperature (500–700 °C) on the morphological, structural, textural, and electrochemical properties of the resulting [...] Read more.

Activated carbons derived from coconut coir dust were synthesized via a two-step process combining carbonization and steam activation for application as electrode materials in supercapacitors. The influence of carbonization temperature (500–700 °C) on the morphological, structural, textural, and electrochemical properties of the resulting activated carbons was systematically investigated. Increasing the carbonization temperature led to a progressive collapse of the cellular structure and formation of a more compact and thermally stable carbon matrix, while the overall morphology remained largely unchanged after steam activation. The steam-activated carbon prepared from the carbonized sample at 700 °C (SA-CCD-7) exhibited the highest specific surface area (889 m² g⁻¹) and a well-developed hierarchical micro–mesoporous structure. Structural analyses confirmed the amorphous nature and an increase in structural disorder after activation, consistent with the enhanced pore development. Electrochemical measurements in 6 M KOH using a three-electrode system revealed that the SA-CCD-7 displayed a typical electric double-layer capacitor (EDLC) behavior, delivering the highest specific capacitance of 86 F g⁻¹ at 1 A g⁻¹ and retaining 81% of its initial capacitance at 20 A g⁻¹, demonstrating excellent rate capability. The symmetric coin-cell supercapacitor device assembled with SA-CCD-7 as the electrodes achieved an energy density of 0.9–1.2 Wh kg⁻¹ and a power density of 50–2500 W kg⁻¹, along with remarkable cycling stability over 10,000 cycles with negligible capacitance loss. These findings highlight steam activation of coconut coir dust as a simple, scalable, and eco-friendly approach for producing biomass-derived carbon electrodes for sustainable energy storage applications. Full article

(This article belongs to the Special Issue Advanced Biomass Utilization for Sustainable Chemical Synthesis)

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8 pages, 491 KB

Open AccessCommunication

Application of Clar’s Rule for Assessing the Effect of an Epoxy Group on the Stability and Energy Gap of Graphene Quantum Dots: A Coronene-Based DFT Study

by Dmitry Romanov, Anatoly Lavrentyev and Igor Ershov

Chemistry 2025, 7(6), 183; https://doi.org/10.3390/chemistry7060183 - 19 Nov 2025

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Abstract

In this work, Clar’s rule was employed to predict changes in stability and energy gap of graphene quantum dots (GQDs) following the attachment of an epoxy functional group at various positions, using coronene as a model molecule. To evaluate the applicability of this [...] Read more.

In this work, Clar’s rule was employed to predict changes in stability and energy gap of graphene quantum dots (GQDs) following the attachment of an epoxy functional group at various positions, using coronene as a model molecule. To evaluate the applicability of this approach, quantum-chemical calculations were performed within the framework of density functional theory (DFT). It was established that Clar’s rule enables highly accurate prediction of the most reactive sites on GQDs, as well as corresponding changes in energy gap. The obtained results hold particular value for studying GQDs of varying sizes. Full article

(This article belongs to the Section Theoretical and Computational Chemistry)

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14 pages, 8010 KB

Open AccessArticle

The Role of Ionic Liquids in Direct Synthesis of Formic Acid from CO₂ Hydrogenation on Ru Complexes: A Theoretical Study

by Pengcheng Gong and Jun Li

Chemistry 2025, 7(6), 182; https://doi.org/10.3390/chemistry7060182 - 18 Nov 2025

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Abstract

Due to high thermodynamic stability, the direct generation of formic acid by CO₂ hydrogenation is not easy to achieve experimentally. However, when Nakahara and coworkers studied the equilibrium of formic acid reversibly decomposing into CO₂ and H₂, they found [...] Read more.

Due to high thermodynamic stability, the direct generation of formic acid by CO₂ hydrogenation is not easy to achieve experimentally. However, when Nakahara and coworkers studied the equilibrium of formic acid reversibly decomposing into CO₂ and H₂, they found that using imidazolium formate ionic liquid as an additive could shift the reaction equilibrium to the formic acid side. Subsequently, imidazolium acetate ionic liquid and imidazolium bicarbonate ionic liquid have also been experimentally proven to be able to be used for CO₂ hydrogenation to directly produce formic acid. In order to investigate the mechanism of action of ionic liquids in the process of CO₂ catalyzed hydrogenation to formic acid, we performed DFT calculations. The results showed that, after the hydrogenation of CO₂ to formic acid, the ionic liquids and formic acid molecules form adducts through hydrogen bonding, and then stabilize the product formic acid. The further use of methyl to replace H at the position of the cation R3 of the ionic liquids can improve the ability of the ionic liquids to stabilize formic acid, which also supports the experimental work of Nakahara and coworkers. In addition, among the three ionic liquids, the imidazolium acetate ionic liquid had the best stabilizing effect on formic acid, and the second best is the imidazolium formate ionic liquid, while the imidazolium bicarbonate ionic liquid has a relatively weak stabilizing ability. Full article

(This article belongs to the Special Issue Design and Synthesis of Next-Generation Catalysts for Efficient Green Chemical Reactions)

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43 pages, 507 KB

Open AccessArticle

A General Formalism for Electromagnetic Response Based on Quasi-Energy Derivatives Within a Single-Determinant Framework

by Xinxin Liu, Daoling Peng and Feng Long Gu

Chemistry 2025, 7(6), 181; https://doi.org/10.3390/chemistry7060181 - 14 Nov 2025

Viewed by 549

Abstract

A unified electromagnetic response theory has been formulated in terms of quasi-energy derivatives within the nonrelativistic single-determinant framework. The formalism is applicable to any type of optical response, without restriction to monochromatic fields. Electromagnetic properties are expressed through quasi-energy derivatives, providing a consistent [...] Read more.

A unified electromagnetic response theory has been formulated in terms of quasi-energy derivatives within the nonrelativistic single-determinant framework. The formalism is applicable to any type of optical response, without restriction to monochromatic fields. Electromagnetic properties are expressed through quasi-energy derivatives, providing a consistent and general description under arbitrary static or dynamic perturbations. Magnetic properties obtained from this framework are inherently gauge-invariant, since a gauge transformation of the electromagnetic potentials corresponds to a unitary phase transformation acting on both the Hamiltonian and molecular orbitals. The present theory thus offers a comprehensive foundation for evaluating (hyper)polarizabilities, (hyper)magnetizabilities, and other related response properties. Full article

(This article belongs to the Section Theoretical and Computational Chemistry)

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9 pages, 2786 KB

Open AccessArticle

Molecular-Level Imaging and Detection of Vibration of Fac-tris(2-phenylpyridine)iridium(III) Solids Through Transmission Electron Microscopy and Electron Energy Loss Spectroscopy

by Lifeng Zhang, Yuxin Qiu, Wei Liu, Hongpeng Liu, Yatian Liu and Langli Luo

Chemistry 2025, 7(6), 180; https://doi.org/10.3390/chemistry7060180 - 11 Nov 2025

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Abstract

In organic solids, the heterogeneous distribution of organic molecules in the solid state gives rise to novel structure–property relationships. Here, we use transmission electron microscopy to investigate the aggregated structure of organic solid of a typical phosphorescent molecule Ir(ppy)₃ at the atomic [...] Read more.

In organic solids, the heterogeneous distribution of organic molecules in the solid state gives rise to novel structure–property relationships. Here, we use transmission electron microscopy to investigate the aggregated structure of organic solid of a typical phosphorescent molecule Ir(ppy)₃ at the atomic scale. Through the identification of heavy Ir atoms in the molecular structure, we reveal the existence of organic crystals, clusters and single molecules in the solids. Through electron energy loss spectroscopy, we explore the vibration modes of molecules and lattices in the solids and possible perturbations by excitons induced by electron beam, which could affect the electroluminescent property of the molecules. Full article

(This article belongs to the Section Chemistry of Materials)

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13 pages, 2407 KB

Open AccessArticle

Mechanical Performance of Laminated Polymer Composites Fabricated via Stereolithography (SLA) 3D Printing

by Ans Al Rashid, Ambreen Afridi and Muammer Koç

Chemistry 2025, 7(6), 179; https://doi.org/10.3390/chemistry7060179 - 10 Nov 2025

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Abstract

Laminated polymer composites have emerged as a promising class of materials that provide exceptional mechanical and functional properties owing to multilayered architectures. In addition, additive manufacturing (AM) offers boundless opportunities to fabricate complex and intricate geometries with a wide variety of materials. Utilizing [...] Read more.

Laminated polymer composites have emerged as a promising class of materials that provide exceptional mechanical and functional properties owing to multilayered architectures. In addition, additive manufacturing (AM) offers boundless opportunities to fabricate complex and intricate geometries with a wide variety of materials. Utilizing AM processes for producing laminated polymer composites can open new pathways for producing these intricate structures with fine control over geometry, layer thickness, and material distribution. In this study, we demonstrate the use of the stereolithography (SLA) process to fabricate laminated polymer composites to overcome the limitations of extrusion-based AM processes, i.e., challenges in high precision, strong interlayer bonding and uniform particle distribution. Photocurable polymer composites were prepared by adding different reinforcing particles, i.e., cobalt iron oxide (CoFe₂O₄), graphene (G), magnesium (Mg) and iron (II,III) oxide (Fe₃O₄), into the photocurable resin. Ultrasonication and mechanical mixing processes were used to prepare stable photocurable composites suitable for the SLA process. SLA process was also optimized, varying the process parameters (exposure time, bottom exposure time and bottom layer count) to achieve optimum dimensional accuracy and surface quality. Microscopic analysis confirmed the distinct and well-adhered composite layer sandwiched between the unfilled resin, validating the structural integrity of the multilayer design. Mechanical testing revealed significant improvement in the tensile properties of the laminated composites compared to pure resin, with resin/CoFe₂O₄ exhibiting 35.6% and 50.1% improvement in tensile strength and Young’s modulus compared to the pure resin, respectively. These results highlight the feasibility of SLA for producing multilayered polymer composites with improved mechanical performance and controlled architecture, broadening its potential for advanced engineering and biomedical applications. Full article

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19 pages, 4065 KB

Open AccessArticle

Aromaticity Study of Linear and Belt-like Polycyclic Aromatic Hydrocarbons

by Guilherme A. Salles, Paulo R. C. Magalhães, Jhonatas R. Carvalho, Matheus Máximo-Canadas, Nathália M. P. Rosa, Julio C. V. Chagas, Luiz F. A. Ferrão, Adelia J. A. Aquino, Itamar Borges, Jr., Francisco B. C. Machado and Hans Lischka

Chemistry 2025, 7(6), 178; https://doi.org/10.3390/chemistry7060178 - 7 Nov 2025

Cited by 1 | Viewed by 1068

Abstract

Polycyclic aromatic hydrocarbons (PAHs) play a central role in materials science due to their extended π-conjugated systems, with their stability and reactivity depending critically on their aromatic character. In this work, we systematically investigated the aromaticity and stability of a broad range of [...] Read more.

Polycyclic aromatic hydrocarbons (PAHs) play a central role in materials science due to their extended π-conjugated systems, with their stability and reactivity depending critically on their aromatic character. In this work, we systematically investigated the aromaticity and stability of a broad range of linear (acenes, phenacenes, biphenylenes, and cyclobuta-acenes) and belt-like (cyclacenes, cyclophenacenes, and cyclobiphenylenes) PAHs containing five to twelve benzene rings. A diverse set of aromaticity descriptors was employed, including geometric (HOMA), electronic (MCI, FLU) and magnetic (NICS) descriptors, plus the recently developed

Q_{2}

indices, based on the components of the distributed multipole analysis (DMA) electric quadrupole tensor. These data were complemented by stability analyses using singlet–triplet energy splitting (ΔE_S–T) and fractional occupation number-weighted densities (N_FOD) values. Our results indicate that acenes and phenacenes follow a comparable aromatic trend, with inner rings possessing lower aromaticity and the edge rings showing a more pronounced aromatic character. A subtle difference is observed in the position of the most aromatic ring, which lies slightly closer to the interior in acenes. Phenacenes, however, exhibit greater overall stability, attributed to their armchair edges. For biphenylenes and cyclobuta-acenes, the antiaromatic cyclobutadiene moiety perturbs the aromaticity only in its direct neighborhood and preserves the aromaticity in the remaining chains. In belt-like systems, cyclacenes exhibit strong radical character and low stability, consistent with longstanding synthetic challenges, whereas cyclophenacenes display enhanced aromaticity and stability with extending size. Cyclobiphenylenes combine localized antiaromatic centers with preserved benzene-like aromaticity in rings distant from the cyclobutadiene unit. Full article

(This article belongs to the Special Issue Aromaticity and Antiaromaticity: Refining Concepts and Expanding Perspectives)

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15 pages, 2614 KB

Open AccessArticle

Methylene Blue Photodegradation onto TiO₂ Thin Films Sensitized with Curcumin: DFT and Experimental Study

by William Vallejo, Maria Meza, Freider Duran, Carlos Diaz-Uribe, Cesar Quiñones, Eduardo Schott and Ximena Zarate

Chemistry 2025, 7(6), 177; https://doi.org/10.3390/chemistry7060177 - 6 Nov 2025

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Abstract

Titanium dioxide (TiO₂) thin films sensitized with curcumin were fabricated to investigate the influence of sensitization on their spectroscopic, optical, and photocatalytic properties. TiO₂ films were prepared using different curcumin concentrations and characterized by FTIR, UV–Vis, and diffuse reflectance spectroscopy [...] Read more.

Titanium dioxide (TiO₂) thin films sensitized with curcumin were fabricated to investigate the influence of sensitization on their spectroscopic, optical, and photocatalytic properties. TiO₂ films were prepared using different curcumin concentrations and characterized by FTIR, UV–Vis, and diffuse reflectance spectroscopy (DRS). The adsorption kinetics of curcumin on TiO₂ were analyzed, and the photocatalytic performance was evaluated through methylene blue (MB) photodegradation under visible-light irradiation. FTIR spectra confirmed the successful anchoring of curcumin onto the TiO₂ surface, while optical characterization revealed a significant enhancement in visible-light absorption. The band gap decreased from 3.2 eV (pure TiO₂) to 1.8 eV (curcumin-sensitized TiO₂). Furthermore, the curcumin adsorption onto semiconductor data fitted the pseudo-second-order kinetic model, yielding a maximum adsorption capacity of 12.0 mg·g⁻¹. Density Functional Theory (DFT) calculations indicated that ligand-to-metal charge transfer (LMCT) transitions are responsible for the improved visible-light response. Photocatalytic tests demonstrated that all curcumin-sensitized TiO₂ films were active under visible irradiation, confirming curcumin as an effective natural sensitizer for enhancing TiO₂-based photocatalytic coatings. Full article

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10 pages, 1820 KB

Open AccessArticle

Several Crystalline Products of Carbon Dioxide Capture by Use of Amine Reagents

by Victoria Sena, Marina S. Fonari and Tatiana V. Timofeeva

Chemistry 2025, 7(6), 176; https://doi.org/10.3390/chemistry7060176 - 5 Nov 2025

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Abstract

With the growing concern over increased carbon dioxide concentrations in our planet’s atmosphere, much research is being devoted to improving the methods of carbon capture and storage. Amine-based carbon capture techniques are advantageous due to amine’s ability to react directly and reversibly with [...] Read more.

With the growing concern over increased carbon dioxide concentrations in our planet’s atmosphere, much research is being devoted to improving the methods of carbon capture and storage. Amine-based carbon capture techniques are advantageous due to amine’s ability to react directly and reversibly with carbon dioxide to form solid products. To better understand the composition of the solid products obtained by reactions of carbon dioxide with amines under different conditions, such as reactions with gaseous and solid CO₂ (dry ice), spontaneous areal absorbance of CO₂, and others, several such reactions were conducted. Single-crystal X-ray diffraction analysis of the seven previously and newly observed carbamate derivatives was carried out. The synthetic and structural results of solid products have been compared with published data on the same materials obtained by different methods. Peculiarities of hydrogen bonding were described for these materials based on the topological approach. Full article

(This article belongs to the Section Green and Environmental Chemistry)

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13 pages, 5736 KB

Open AccessArticle

Unexpectedly High Acidity of Water-Soluble Phosphacoumarins

by Timur Yu. Ivanenko, Alena V. Zalaltdinova, Klara Kh. Darmagambet, Marina A. Gerasimova, Yulia M. Sadykova, Valeriy D. Levandovski, Almir S. Gazizov, Nurgali I. Akylbekov, Nurbol O. Appazov, Alexander R. Burilov and Maxim A. Lutoshkin

Chemistry 2025, 7(6), 175; https://doi.org/10.3390/chemistry7060175 - 3 Nov 2025

Viewed by 976

Abstract

In this work, we report the one-pot synthesis and characterization of four water-soluble 2-hydroxybenzo[e][1,2]oxaphosphinine 2-oxides. The compounds were obtained by cascade reactions of (2-ethoxyvinyl)phosphonic dichloride with phenol or naphthol derivatives, and their acid–base, structural, and photophysical properties were investigated using a combination of [...] Read more.

In this work, we report the one-pot synthesis and characterization of four water-soluble 2-hydroxybenzo[e][1,2]oxaphosphinine 2-oxides. The compounds were obtained by cascade reactions of (2-ethoxyvinyl)phosphonic dichloride with phenol or naphthol derivatives, and their acid–base, structural, and photophysical properties were investigated using a combination of experimental and computational methods. These compounds exhibit UV–vis absorption maxima at 209–341 nm and fluorescence maxima at 300–394 nm. Notably, these cyclic phosphonic acids exhibit unusually strong acidity with pK_a values from −1.3 to 0, comparable to mineral acids; complete protonation is not achieved even in concentrated HCl. The acidity trends and spectra were further analyzed by DFT using both explicit and implicit solvation models. Full article

(This article belongs to the Special Issue Celebrating the 50th Anniversary of Professor Valentine Ananikov)

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8 pages, 702 KB

Open AccessCommunication

Organogold(III) Complexes with Chelating Thiourea-Type Ligands

by Suelen Ferreira Sucena, Adelheid Hagenbach and Ulrich Abram

Chemistry 2025, 7(6), 174; https://doi.org/10.3390/chemistry7060174 - 3 Nov 2025

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Abstract

The gold(III) starting material [Au(damp-κC¹,N)Cl₂] (Hdamp = 2-(dimethylaminomethyl)benzene) reacts with the thiourea-type ligands 3,3-diethyl-1-benzoylthiourea (HL1) or N-(3,3-diethylamino-thiocarbonyl)-N′-(2-hydroxyphenyl)benzamidine (H₂L2) under formation of the gold(III) cations [Au(damp-κC¹,N)(L1-κS [...] Read more.

The gold(III) starting material [Au(damp-κC¹,N)Cl₂] (Hdamp = 2-(dimethylaminomethyl)benzene) reacts with the thiourea-type ligands 3,3-diethyl-1-benzoylthiourea (HL1) or N-(3,3-diethylamino-thiocarbonyl)-N′-(2-hydroxyphenyl)benzamidine (H₂L2) under formation of the gold(III) cations [Au(damp-κC¹,N)(L1-κS,O)]⁺ (1) and [Au(Hdamp-κC¹)(L2-κS,N,O)]⁺ (2). The products have been isolated in crystalline form as their PF₆⁻ salts and studied by X-ray diffraction and spectroscopic methods. The preservation of the gold(III) oxidation state and the square-planar coordination spheres in the products is most probably due to the formation of chelate rings by the incoming ligands and the presence of the Au–C bond to the phenyl rings of the damp⁻ or Hdamp ligands. Full article

(This article belongs to the Special Issue Celebrating the 50th Anniversary of Professor Valentine Ananikov)

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