Chemistry Proceedings

8 pages, 2217 KB

Open AccessProceeding Paper

In Silico Exploration of Natural Polyphenols Targeting Angiogenesis Pathways for Wound Healing: Molecular Docking Analysis Against VEGFR-2

by Sumana Das and Anima Pandey

Chem. Proc. 2026, 22(1), 8; https://doi.org/10.3390/chemproc2026022008 - 10 Oct 2026

Abstract

Angiogenesis is a fundamental process in wound healing that facilitates tissue repair and regeneration by forming new blood vessels. Natural polyphenols have attracted considerable attention as potential therapeutic agents owing to their antioxidant, anti-inflammatory, and tissue-protective properties. In the present study, an in [...] Read more.

Angiogenesis is a fundamental process in wound healing that facilitates tissue repair and regeneration by forming new blood vessels. Natural polyphenols have attracted considerable attention as potential therapeutic agents owing to their antioxidant, anti-inflammatory, and tissue-protective properties. In the present study, an in silico approach was employed to investigate the angiogenic potential of 28 natural polyphenols targeting the vascular endothelial growth factor receptor-2 (VEGFR-2; PDB ID: 3VHE), a key regulator of angiogenesis and vascular remodelling. Molecular docking was performed using AutoDock, and Dexpanthenol, a clinically used wound-healing agent, was selected as the reference standard. The investigated compounds exhibited binding affinities ranging from −5.3 to −10.6 kcal/mol. Among them, kaempferol and fisetin demonstrated the highest binding affinity (−10.6 kcal/mol), followed by quercetin (−10.3 kcal/mol), while apigenin, luteolin, chrysin, naringenin, and hesperetin each exhibited docking scores of −10.2 kcal/mol. Notably, several polyphenols displayed stronger binding affinities than Dexpanthenol (−5.1 kcal/mol). Molecular interaction analysis revealed stable ligand–receptor complex formation through hydrogen bonding, π–π stacking, and hydrophobic interactions involving key amino acid residues, including CYS919, ASP1046, VAL848, LEU1035, PHE1047, and CYS1045. Furthermore, ADMET prediction studies demonstrated favourable pharmacokinetic properties, acceptable toxicity profiles, and compliance with drug-likeness criteria for the top-performing compounds. These findings suggest that kaempferol and fisetin are promising natural VEGFR-2 modulators with potential applications in angiogenesis-mediated wound healing. Further molecular dynamics simulations and experimental validation are warranted to confirm their therapeutic potential and underlying mechanisms of action. Full article

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11 pages, 4898 KB

Open AccessProceeding Paper

Green Synthesis, Characterization, Antioxidant and Antibacterial Evaluation of Silver Nanoparticles Using Cissampelos pareira Leaf Extract

by Prottay Dutta and Swadesh Kumar Pattanik

Chem. Proc. 2026, 22(1), 6; https://doi.org/10.3390/chemproc2026022006 - 10 Oct 2026

Abstract

Green synthesis of silver nanoparticles (AgNPs) using medicinal plants provides an environmentally friendly and sustainable alternative to conventional chemical synthesis. In this study, AgNPs were synthesized using aqueous Cissampelos pareira leaf extract as a natural reducing and stabilizing agent. Formation of AgNPs was [...] Read more.

Green synthesis of silver nanoparticles (AgNPs) using medicinal plants provides an environmentally friendly and sustainable alternative to conventional chemical synthesis. In this study, AgNPs were synthesized using aqueous Cissampelos pareira leaf extract as a natural reducing and stabilizing agent. Formation of AgNPs was confirmed by a characteristic surface plasmon resonance (SPR) peak at 424 nm. Transmission electron microscopy revealed predominantly spherical nanoparticles with particle sizes of 10–20 nm and a mean size of 14.8 ± 2.6 nm based on 120 particles. Dynamic light scattering showed an average hydrodynamic diameter of 52.7 ± 2.4 nm and a polydispersity index (PDI) of 0.312 ± 0.02, while zeta-potential analysis showed a negative surface charge of −25.8 ± 0.6 mV. The biosynthesized AgNPs exhibited concentration-dependent DPPH radical-scavenging activity, reaching 80.94% inhibition at 200 µg/mL with an IC₅₀ of 45.8 µg/mL. AgNPs also demonstrated greater antibacterial activity than the aqueous leaf extract against Staphylococcus aureus, Bacillus subtilis, Escherichia coli and Pseudomonas aeruginosa; the lowest MIC was 22 µg/mL against E. coli. Overall, the findings demonstrate measurable antioxidant and antibacterial activity of C. pareira-mediated AgNPs and support further investigation of their safety, mechanisms and potential biomedical applications. Full article

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8 pages, 403 KB

Open AccessProceeding Paper

Synthesis of Novel Mitochondria-Targeted Tranilast Derivatives with a Triphenylphosphonium Fragment in the Side Chain Exhibiting Enhanced In Vitro Antitumor Activity

by Darya Nedopekina, Alina Tsvetkova and Eldar Davletshin

Chem. Proc. 2026, 22(1), 5; https://doi.org/10.3390/chemproc2026022005 - 9 Oct 2026

Abstract

N-3,4-dimethoxycinnamoylanthranilic acid (the active ingredient in tranilast) is an amide of anthranilic acid and 3,4-dimethoxycinnamic acid. This drug has been used in Japan and South Korea since 1982 for the treatment of bronchial asthma. Subsequent studies have shown that tranilast is effective [...] Read more.

N-3,4-dimethoxycinnamoylanthranilic acid (the active ingredient in tranilast) is an amide of anthranilic acid and 3,4-dimethoxycinnamic acid. This drug has been used in Japan and South Korea since 1982 for the treatment of bronchial asthma. Subsequent studies have shown that tranilast is effective in treating a wide range of diseases, including fibrosis, proliferative disorders, and autoimmune diseases, and exhibits promising antitumor activity. However, its clinical application is limited by low bioavailability and non-selective cellular localization. As a promising approach to overcome these drawbacks, we conjugated tranilast with the lipophilic cation triphenylphosphonium (TPP⁺), which enables targeted delivery of the compound to mitochondria, the main source of reactive oxygen species. We have developed an efficient method for the synthesis of two previously unknown amide derivatives of tranilast bearing a TPP⁺ group in the side chain linked via C-6 alkyl or dipeptide linkers. The synthesis involved amidation of tranilast with aminohexanol, mesylation of the terminal hydroxyl group, and conversion of the mesylate to a bromide or azide by reaction with LiBr or NaN₃. The bromoalkyl derivative of tranilast was transformed into a TPP⁺ conjugate by reaction with triphenylphosphine. The azide derivative was preliminarily reduced to an amine using PPh₃ and conjugated with the triphenylphosphonium salt of pentanoic acid. The structures were confirmed by 1D and 2D NMR spectroscopy. Cytotoxic activity was studied in vitro against five human cancer cell lines (MCF-7, A549, K562, MDA-MB-231, SH-SY5Y) and normal HEK293T cells. Tranilast was found to be devoid of cytotoxicity (IC₅₀ > 100 μM), while its TPP⁺ derivatives demonstrated antitumor activity against all tested cell lines in the low micromolar range (IC₅₀ = 4.58–15.66 μM). Full article

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8 pages, 1631 KB

Open AccessProceeding Paper

Design of Thiohydroximate-Functionalized Catechol Ligands for Fe (III) Coordination Polymers

by Matías Capurso, Gabriel Radivoy, Fabiana Nador, Viviana Dorn and Santiago Stabile

Chem. Proc. 2026, 22(1), 4; https://doi.org/10.3390/chemproc2026022004 - 9 Oct 2026

Abstract

Coordination polymer particles (CPPs) formed from catechol-based ligands and Fe (III) provide tunable, amorphous functional materials. Here, we present a series of thiohydroximate-functionalized catechol ligands bearing phenyl, 2-hydroxyphenyl, or 2-thiophenyl substituents, designed to probe how the nature of a secondary donor site influences [...] Read more.

Coordination polymer particles (CPPs) formed from catechol-based ligands and Fe (III) provide tunable, amorphous functional materials. Here, we present a series of thiohydroximate-functionalized catechol ligands bearing phenyl, 2-hydroxyphenyl, or 2-thiophenyl substituents, designed to probe how the nature of a secondary donor site influences Fe (III) coordination. Density functional theory (DFT) calculations indicate that the coordination mode (monodentate vs. bidentate) depends on the substituent. A computational comparison with a pyridyl analog further rationalizes the weak coordination of the thiophene-based ligand, identifying donor hardness as the key structural factor determining the coordination strength. Full article

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7 pages, 684 KB

Open AccessProceeding Paper

Access to Bis-Heterocyclic Architectures via enol-Ugi Reactions of Privileged Scaffolds

by José L. Ramiro, Carlos F. Marcos, Jesús Díaz and Ana G. Neo

Chem. Proc. 2026, 22(1), 3; https://doi.org/10.3390/chemproc2026022003 - 9 Oct 2026

Abstract

Bis-heterocycles are hybrid molecular compounds involving two heterocyclic frameworks covalently linked either directly or through a spacer moiety. Such structures are prevalent in numerous natural products and pharmacologically active compounds. Two biologically relevant structural motifs are the pyrrolidinone and indane-1,3-dione cores, which are [...] Read more.

Bis-heterocycles are hybrid molecular compounds involving two heterocyclic frameworks covalently linked either directly or through a spacer moiety. Such structures are prevalent in numerous natural products and pharmacologically active compounds. Two biologically relevant structural motifs are the pyrrolidinone and indane-1,3-dione cores, which are present in a wide range of bioactive compounds and pharmaceuticals. Multicomponent reactions involving enols and bifunctional reagents represent an efficient approach to accessing these complex structures. In previous work, biscumarins were successfully obtained through a double enolUgi reaction. This methodology has now been extended to enols derived from pyrrolidinone and indane-1,3-dione systems, enabling the synthesis of highly functionalized bis-heterocycles and bis-carbocycles. The optimized reaction conditions allow the simple and sustainable generation of complex privileged bis-pyrrolidinones and bis-indanones, which opens new and promising avenues in drug discovery. Importantly, the new compounds exhibit remarkable stability, making them attractive precursors for the future development of macrocyclic systems. The versatility of this synthetic route demonstrates the potential of the enol-Ugi reaction in modern organic chemistry, facilitating the rapid construction of libraries of compounds with therapeutic relevance. This approach not only simplifies synthetic processes but also provides a robust framework for structural exploration in medicinal chemistry and other areas. Full article

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6 pages, 1127 KB

Open AccessProceeding Paper

Design, Synthesis, Identification, and Spectroscopic Study of the Structure and Tautomerism of Gossypol Imine Derivatives

by Oleksii Dykun, Viktor Anishchenko, Pavlo Kuzema, Andrii Redko and Volodymyr Rybachenko

Chem. Proc. 2026, 22(1), 2; https://doi.org/10.3390/chemproc2026022002 - 9 Oct 2026

Abstract

Five newly synthesized gossypol imine derivatives were characterized by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). Positive and negative ion mode mass spectra were recorded using 2,4,6-trihydroxyacetophenone (THAP) as the matrix. Structural features and tautomerism were additionally studied by ¹H and [...] Read more.

Five newly synthesized gossypol imine derivatives were characterized by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). Positive and negative ion mode mass spectra were recorded using 2,4,6-trihydroxyacetophenone (THAP) as the matrix. Structural features and tautomerism were additionally studied by ¹H and ¹³C NMR spectroscopy in DMSO-d6 solution. The THAP matrix significantly enhanced the intensities of molecular ion peaks, including protonated/deprotonated species and sodium or potassium adducts, while simultaneously reducing fragmentation in both ionization modes (compared to matrix-free mode). This enabled reliable confirmation of the structures of the newly synthesized imine derivatives. Characteristic chemical shifts in the ¹H and ¹³C NMR spectra, indicative of dienamine and diimine tautomeric forms, were identified. It was established that gossypol Schiff bases predominantly exist in the dienamine tautomeric form, whereas gossypol hydrazones mainly adopt the diimine form in solution. Furthermore, all hydroxyl groups of the gossypol fragment were involved in the formation of intramolecular hydrogen bonds of different strengths. Full article

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5 pages, 580 KB

Open AccessProceeding Paper

Principal Component Analysis (PCA) as Useful Tool in Predicting the Biological Activity of Buchenavianines

by Renata Gašparová and Tibor Maliar

Chem. Proc. 2026, 22(1), 1; https://doi.org/10.3390/chemproc2026022001 - 9 Oct 2026

Abstract

In silico prediction of ADME parameters, Lipinski’s Rule of Five, toxicity, or the reliability level of the predicted biological activity of a given structure against a specific pathogen are an integral part of modern drug discovery to accelerate the identification of promising lead [...] Read more.

In silico prediction of ADME parameters, Lipinski’s Rule of Five, toxicity, or the reliability level of the predicted biological activity of a given structure against a specific pathogen are an integral part of modern drug discovery to accelerate the identification of promising lead compounds while reducing development costs and toxicity risks. In this context, multivariate statistical methods such as Principal Component Analysis (PCA) play an important role in the evaluation of large chemical and biological datasets, facilitating the identification of structural similarities, physicochemical trends, or predictions of pharmacological behavior. Natural products remain one of the most important sources of structurally diverse bioactive scaffolds, serving as inspiration for the development of novel therapeutics. Buchenavianines are a rare class of piperidine-flavonoid alkaloids isolated from tropical woody species of the genus Buchenavia (Combretaceae). Scientific interest in buchenavianines was initially stimulated by the discovery of potent anti-HIV activity in extracts of Buchenavia capitata, which demonstrated their ability to interfere with viral replication pathways and highlighted their potential as antiviral drug candidates. Studies have suggested that buchenavianines may possess anti-inflammatory, antioxidant, and anticancer potential; therefore they represent important lead compounds for medicinal chemistry in the development of a new generation of drugs. PCA showed that the first two principal components explained 92.7% of the total variance (PC1 = 56%, PC2 = 36.7%), indicating that the selected descriptors adequately captured the variability among the studied buchenavianines. This study underscores the importance of these secondary metabolites as lead compounds in modern medicinal chemistry and drug discovery. Full article

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6 pages, 4627 KB

Open AccessProceeding Paper

Role of Elastic Constants in the Textures of the 8CB-CB7CB Mixtures

by Rabab Zehra, Maurizio Nobili, Daniel Stoenescu, Serigne Cheikh Faye, Claire Meyer, Patrick Davidson, Ivan Dozov and Christophe Blanc

Chem. Proc. 2026, 21(1), 9; https://doi.org/10.3390/chemproc2026021009 - 8 Oct 2026

Abstract

Nematic liquid crystals possess only orientational order. In liquid crystal cells, their texture is mainly controlled by anchoring conditions and by the values of the Frank elastic constants. Given homogeneous boundary conditions, nematic liquid crystal cells tend to show homogeneous equilibrium textures, even [...] Read more.

Nematic liquid crystals possess only orientational order. In liquid crystal cells, their texture is mainly controlled by anchoring conditions and by the values of the Frank elastic constants. Given homogeneous boundary conditions, nematic liquid crystal cells tend to show homogeneous equilibrium textures, even if complex transient states are sometimes observed (under a sudden change in voltage, for example). Any large changes in the elastic constants, however, can significantly impact the cell arrangement and give rise to inhomogeneous textures. In this work, we studied the evolution of the textures of chiral nematic mixtures whose bend elastic constant, K₃₃, becomes very low near the transition to the twist-bend nematic phase. This low value results in the formation of voltage-induced periodic striped textures which are associated with a heliconical instability. We also demonstrated that their wavelength can be tuned by adjusting the voltage. Full article

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7 pages, 3252 KB

Open AccessProceeding Paper

MOF-Based Composites for Sustainable Processes

by Marzia Pentimalli, Stefano De Antonellis, Alessandra Fava, Cristina Stifani and Franco Padella

Chem. Proc. 2026, 21(1), 8; https://doi.org/10.3390/chemproc2026021008 - 8 Oct 2026

Abstract

Metal–Organic Frameworks (MOFs) are hybrid crystalline materials with exceptional adsorption properties, but their powdered form can hinder practical implementation. Mixed Matrix Membranes (MMMs) embedding active particles in a polymer matrix combine MOF performance with mechanical robustness. We report on an Al-fumarate/PVDF-HFP MMM (67 [...] Read more.

Metal–Organic Frameworks (MOFs) are hybrid crystalline materials with exceptional adsorption properties, but their powdered form can hinder practical implementation. Mixed Matrix Membranes (MMMs) embedding active particles in a polymer matrix combine MOF performance with mechanical robustness. We report on an Al-fumarate/PVDF-HFP MMM (67 wt% MOF loading) prepared by solution casting. The MOF in the membrane retains ~90% of its pristine specific surface area, exhibits the characteristic Type V water adsorption isotherm of Al-fumarate with negligible hysteresis and outperforms conventional silica gel under representative heat-driven dehumidification in air-conditioning operating conditions. The hydrophobic PVDF-HFP prevents water accumulation, preserving MOF active sites. The membrane addresses powder handling limitations, representing a key step towards MOF integration into HVAC and dehumidification systems. Full article

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5 pages, 437 KB

Open AccessProceeding Paper

Organoboronic Acids as Co-Formers in Pharmaceutical Crystal Engineering

by Ventsislav Dyulgerov and Mariya Georgieva

Chem. Proc. 2026, 21(1), 7; https://doi.org/10.3390/chemproc2026021007 - 17 Sep 2026

Abstract

This study presents a structural screening and molecular electrostatic potential (MEP) computational analysis of various organoboronic acids as effective co-formers in pharmaceutical crystal engineering. The strong predictability of dimeric B(OH)₂ homosynthons allows for precise control of molecular self-assembly within the crystal structure. [...] Read more.

This study presents a structural screening and molecular electrostatic potential (MEP) computational analysis of various organoboronic acids as effective co-formers in pharmaceutical crystal engineering. The strong predictability of dimeric B(OH)₂ homosynthons allows for precise control of molecular self-assembly within the crystal structure. Concurrently, the presence of the boron atom imparts significant biomedical importance to these systems due to its documented efficacy in boron neutron capture therapy (BNCT) and non-enzymatic diagnostic glucose sensors for diabetes management. By developing multi-component co-crystals, boronic acids play a key role in improving critical pharmaceutical parameters, such as aqueous solubility, bioavailability, and overall drug absorption. In this work, we analyze their binding behavior with a diverse array of active pharmaceutical ingredients (APIs) through the lens of various xanthine derivatives (caffeine and theophylline) and nitrofurazone. The successful co-crystallization with these molecules demonstrates the broad compatibility of boronic structures. Conversely, despite highly favorable theoretical predictions for donor–acceptor compatibility, systematic laboratory screening revealed that co-crystallization with other well-known APIs, such as paracetamol and amikacin, fails, leading exclusively to the isolation of the unreacted starting materials. Therefore, by comparing successful structures and collecting data from the resulting negative outcomes, this study provides a systematic approach for the evaluation and selection of future co-formers. Full article

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8 pages, 11580 KB

Open AccessProceeding Paper

Fabrication and Characterization of Lanthanoid-Doped Perovskite Solar Cells

by Ryushi Nakamura, Atsushi Suzuki, Takeo Oku, Tomoharu Tachikawa and Sakiko Fukunishi

Chem. Proc. 2026, 21(1), 6; https://doi.org/10.3390/chemproc2026021006 - 16 Sep 2026

Abstract

Perovskite solar cells (PSCs) are promising photovoltaic devices, but their practical application is limited by structural instability and ion migration. This study investigates the effects of Gd incorporation on MA_0.75FA_0.25PbI₃ using optical characterization and first-principles calculations. Optical microscopy [...] Read more.

Perovskite solar cells (PSCs) are promising photovoltaic devices, but their practical application is limited by structural instability and ion migration. This study investigates the effects of Gd incorporation on MA_0.75FA_0.25PbI₃ using optical characterization and first-principles calculations. Optical microscopy revealed changes in film morphology, while UV–vis spectroscopy showed enhanced near-infrared absorption without a significant change in the optical bandgap. Density functional theory indicated bandgap narrowing due to Gd-induced lattice distortion. Furthermore, Born–Oppenheimer molecular dynamics and Car–Parrinello molecular dynamics simulations revealed increased atomic diffusion, higher enthalpy, and enhanced lattice fluctuations. These results demonstrate that Gd modifies the electronic structure and lattice dynamics of perovskite materials. Full article

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7 pages, 1134 KB

Open AccessProceeding Paper

Tunable Low Thermal Expansion in Calcite-Type FeBO₃ and CrBO₃ Borates

by Maxim D. Kuznetsov, Almaz L. Zinnatullin, Yaroslav P. Biryukov, Yulia S. Gokhfeld, Natalia V. Kazak, Maria G. Krzhizhanovskaya, Farit G. Vagizov and Rimma S. Bubnova

Chem. Proc. 2026, 21(1), 5; https://doi.org/10.3390/chemproc2026021005 - 11 Sep 2026

Abstract

We report the results of ab initio calculations of the lattice parameters and thermal expansion coefficients α(T) of calcite-type FeBO₃ and CrBO₃ borates. The calculated parameters were complemented by experimental data for these borates. Other thermodynamic properties, namely the [...] Read more.

We report the results of ab initio calculations of the lattice parameters and thermal expansion coefficients α(T) of calcite-type FeBO₃ and CrBO₃ borates. The calculated parameters were complemented by experimental data for these borates. Other thermodynamic properties, namely the isochoric heat capacity C_V, the Debye temperature θ_D, and the Grüneisen parameter γ, were also calculated. The calculations were performed using two approaches. The first uses the quasi-harmonic Debye model, which provides thermodynamic properties from elastic constants via the Debye–Grüneisen formalism. In the second approach, thermodynamic properties were obtained based on the calculated phonon density of states. Full article

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7 pages, 2648 KB

Open AccessProceeding Paper

Position-Dependent Epoxidation as a Strategy to Tune Optical Transitions in Nanographenes: Coronene Model Insights

by Dmitry Romanov, Anatoly Lavrentyev and Igor Ershov

Chem. Proc. 2026, 20(1), 3; https://doi.org/10.3390/chemproc2026020003 - 4 Sep 2026

Abstract

This study investigated the influence of position-dependent edge epoxidation on the electronic and optical properties of nanographenes, using coronene as a model system. Quantum-chemical calculations were employed to examine how local functionalization alters the carbon framework and the nature of π-conjugation, thereby influencing [...] Read more.

This study investigated the influence of position-dependent edge epoxidation on the electronic and optical properties of nanographenes, using coronene as a model system. Quantum-chemical calculations were employed to examine how local functionalization alters the carbon framework and the nature of π-conjugation, thereby influencing the distribution of frontier molecular orbitals. It was established that the position of the epoxy group determines the nature of the changes within the π-system and the resulting optical response of the functionalized coronene. These structural and electronic modifications are accompanied by variations in the spectral characteristics and the transition probabilities of low-energy electronic transitions. The obtained results demonstrate the interplay between the functional group position, electronic structure, and optical properties of nanographenes, providing a foundation for the rational tuning of their optical response. Full article

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7 pages, 4166 KB

Open AccessProceeding Paper

The Influence of High Temperature on X-Ray Luminescence Performance of BGO and BaF₂ Scintillation Crystals

by Theodoros Tryfonidis, Dionysios Linardatos, Vasileios Ntoupis, George Saatsakis, Ioannis Valais, Nektarios Kalyvas, George Fountos, Ioannis Kandarakis and Christos Michail

Chem. Proc. 2026, 21(1), 4; https://doi.org/10.3390/chemproc2026021004 - 28 Aug 2026

Abstract

This study examines the luminescence performance of two single-crystal scintillators under X-ray excitation, as a function of temperature. Two identical cubic samples of bismuth germanate (Bi₄Ge₃O₁₂-BGO) and barium fluoride (BaF₂) crystals are irradiated by a [...] Read more.

This study examines the luminescence performance of two single-crystal scintillators under X-ray excitation, as a function of temperature. Two identical cubic samples of bismuth germanate (Bi₄Ge₃O₁₂-BGO) and barium fluoride (BaF₂) crystals are irradiated by a medical-type X-ray source, and their luminescence output is collected and measured while they are heated from room temperature up to 174 °C. The luminescence efficiencies of BGO and BaF₂ scintillators decreased by 87.5% and 79.48%, respectively, with increasing temperature. BGO showed higher luminescence efficiency results in most of the examined temperature range; however, BaF₂ minimized the differences at temperatures approaching 174 °C. The combination of economic accessibility and thermal performance at higher temperatures renders BaF₂ a good choice for harsh environments and large-scale applications where budget and durability are as critical as performance. Full article

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18 pages, 4062 KB

Open AccessProceeding Paper

Formation and Crystallization Behavior of a New Organic–Inorganic Hybrid Crystalline Compound in the CA(CLO₃)₂·2CO(NH₂)₂–CH₂CLCOOH·(C₂H₄OH)₃N–H₂O System

by Ruzimurod Jurayev, Kakhramon Turayev, Bekzod Eshkulov and Akhat Togasharov

Chem. Proc. 2026, 21(1), 3; https://doi.org/10.3390/chemproc2026021003 - 24 Aug 2026

Abstract

Organic–inorganic hybrid crystalline materials formed in multicomponent aqueous systems are of interest because their phase behavior and physicochemical properties can be controlled by composition and crystallization conditions. In this study, the phase equilibria and crystallization behavior of the ternary aqueous Ca(ClO₃) [...] Read more.

Organic–inorganic hybrid crystalline materials formed in multicomponent aqueous systems are of interest because their phase behavior and physicochemical properties can be controlled by composition and crystallization conditions. In this study, the phase equilibria and crystallization behavior of the ternary aqueous Ca(ClO₃)₂·2CO(NH₂)₂–CH₂ClCOOH·(C₂H₄OH)₃N–H₂O system were investigated over the temperature range of −24 to 60 °C using the visual-polythermal method. Experimental data obtained for the two boundary binary subsystems and eight internal sections were used to construct the polythermal phase diagram. The diagram revealed distinct crystallization fields corresponding to ice, Ca(ClO₃)₂·2CO(NH₂)₂·2H₂O, CH₂ClCOOH·(C₂H₄OH)₃N, and a separate crystallization region associated with a previously unreported crystalline phase with the proposed composition ClCH₂COOH·Ca(ClO₃)₂·(C₂H₄OH)₃N. The solid phase was isolated from its crystallization region, washed with cold distilled water, dried to constant mass, and characterized by complementary Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM–EDS), thermogravimetric analysis, derivative thermogravimetry, and differential scanning calorimetry (TG–DTG–DSC), and powder X-ray diffraction (PXRD). The experimentally determined Ca²⁺ and ClO₃⁻ contents were reasonably consistent with the proposed composition, while FT-IR spectroscopy revealed characteristic chlorate vibrations and changes in the vibrational environment of the organic component. SEM showed predominantly prismatic and plate-like crystalline morphologies, and EDS confirmed the presence of Ca, Cl, O, C, and N. Thermal analysis demonstrated multistage decomposition, with comparatively good thermal stability below approximately 150 °C. PXRD revealed a diffraction fingerprint distinct from those of the starting components and the corresponding physical mixture. Preliminary indexing of 19 principal reflections was consistent with a tetragonal candidate lattice with a = b = 7.7411(5) Å, c = 24.7182(10) Å, V = 1481.2(5) Å³, and M₂₀ ≈ 23.0. The crystallographic analysis is considered preliminary because the diffraction profile was reconstructed from the available pattern and was not subjected to complete structure refinement. Overall, the combined phase-equilibrium, compositional, spectroscopic, morphological, thermal, and diffraction data support the isolation of a distinct organic–inorganic crystalline phase with the proposed composition. Full article

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5 pages, 1087 KB

Open AccessProceeding Paper

Geometry of the Adsorption Sites in Metal Nanoparticles and Surfaces

by Constantinos D. Zeinalipour-Yazdi

Chem. Proc. 2026, 21(1), 2; https://doi.org/10.3390/chemproc2026021002 - 14 Aug 2026

Abstract

Despite decades of surface science research, there is a lack of an universal approach to define the adsorption geometry in catalysis on metal nanoparticles and surfaces. The unified framework introduced in this work allows the comparison of binding sites across different facets and [...] Read more.

Despite decades of surface science research, there is a lack of an universal approach to define the adsorption geometry in catalysis on metal nanoparticles and surfaces. The unified framework introduced in this work allows the comparison of binding sites across different facets and particle-size metals, including stepped surfaces, adatoms and surface vacancies. In this study, we identify 18 adsorption sites on metal nanoparticles and surfaces that have either a face-centred cubic (FCC) or hexagonal close-packed (HCP) structure. Most metals in the periodic table have these structures and we determined the adsorption site geometry on a nanoparticle using a geometric approach with physical magnetic ball-and-stick models. These geometric models include the existence of an octahedral or tetrahedral hole beneath the adsorption site, as these can affect the adsorption site strengths of adsorbates. Furthermore, these adsorption sites are a combination of three-fold hollows and four-fold hollows, which are adsorption sites known to activate diatomic molecules (e.g., N₂ and CO). In addition, adsorption of large-molecular-weight adsorbates can be defined on these sites as they provide multiple contact points in contrast to the typical four-fold hollow, three-fold hollow, and bridge and atop adsorption sites used in heterogeneous catalysis. We find that there are nine geometrically distinct adsorption site topologies composed of square (i.e., 100) and triangular (i.e., 111) motifs. These adsorption site topologies, when combined with a characteristic zeta angle (ζ), result in 18 distinct adsorption site geometries that can be found on metal nanoparticles and surfaces. A systematic naming system for these adsorption sites is provided that defines the adsorption site geometry explicitly. Using this approach, we find that there are five different types of B5 sites, an adsorption site that has been previously found to activate dinitrogen on ruthenium for the ammonia synthesis reaction. Full article

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12 pages, 9659 KB

Open AccessProceeding Paper

Solubility of Metals in Semiconductors: Insights from Iron Silicide

by Sopheap Sam and Hiroshi Nakatsugawa

Chem. Proc. 2026, 21(1), 1; https://doi.org/10.3390/chemproc2026021001 - 6 Aug 2026

Abstract

Metal doping is an effective strategy for tuning and improving the transport properties of semiconductors such as iron silicide. However, when the dopant concentration exceeds its solubility limit, secondary metallic phases can form, degrading the desired semiconductor properties and overall material performance. Therefore, [...] Read more.

Metal doping is an effective strategy for tuning and improving the transport properties of semiconductors such as iron silicide. However, when the dopant concentration exceeds its solubility limit, secondary metallic phases can form, degrading the desired semiconductor properties and overall material performance. Therefore, a clear understanding of dopant solubility limits and phase stability is important for optimizing material properties. Here, we investigate the solid solution behaviors of metals in polycrystalline Fe_1−xM_xSi₂ (M = Mn, Co, and Ni) systems. The results show that increasing dopant concentration promotes the formation of metallic secondary phases and limits dopant incorporation into the β matrix. The estimated solubility limits are approximately 6.3% for Mn, 8.8% for Co, and 1.0% for Ni. Beyond the iron silicide system, the combined methodology provides a practical approach for determining dopant solubility in semiconductors, where local compositional saturation may occur before substantial changes in bulk phase fractions become apparent. Full article

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12 pages, 4714 KB

Open AccessProceeding Paper

Effect of Color on the Catalytic Performance of Cotton-Bound Photocatalysts

by Isabella Goveia, Verona Peterman, Genevieve Huynh and Rohit Bhide

Chem. Proc. 2026, 20(1), 2; https://doi.org/10.3390/chemproc2026020002 - 30 Jul 2026

Abstract

There is an urgent and persistent need to design efficient and sustainable methods to manufacture chemicals on a large scale. Heterogeneous photocatalysts use light to drive organic reactions and offer high recyclability and improved efficiencies for chemical synthesis. However, a detailed study of [...] Read more.

There is an urgent and persistent need to design efficient and sustainable methods to manufacture chemicals on a large scale. Heterogeneous photocatalysts use light to drive organic reactions and offer high recyclability and improved efficiencies for chemical synthesis. However, a detailed study of these photocatalysts using standard laboratory analytical techniques is challenging due to their poor solubility. Successful application of heterogeneous photocatalysts in the chemical industry requires the development of a robust analytical technique that can be used as a predictive and scalable tool for their photocatalytic performance. Herein, we report a simple approach that uses the color of cotton-bound heterogeneous photocatalysts as a potential indicator of their performance. These photocatalysts were synthesized by covalently attaching perylene-based molecular photocatalysts to the surface of cotton using amino-substituted triethoxysilane as the linker. Colorimetry coupled with NMR analysis revealed two important findings: (i) cotton-bound photocatalysts catalyzed sulfide oxidation to sulfoxide under blue-light illumination, and (ii) a general relationship was observed between color intensity and catalytic performance, with darker samples generally exhibiting faster reaction rates. These findings suggest that color may serve as a simple and rapid tool for assessing photocatalyst performance. Future studies will focus on enhancing the reproducibility of photocatalyst binding procedures and validating the color–performance relationships in a wider range of color intensities of the cotton-bound photocatalysts. Full article

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9 pages, 3582 KB

Open AccessProceeding Paper

Investigation of New Additive Manufacturing DED Application for Waste-to-Hydrogen Conversion

by Svetlana Boshnakova

Chem. Proc. 2026, 20(1), 1; https://doi.org/10.3390/chemproc2026020001 - 27 Jul 2026

Cited by 1

Abstract

Relatively low-cost titanium carbide (TiC) materials and metal matrix composites (MMC) are proposed for waste-to-hydrogen conversion. Two types of steels are used as bases prepared from EN 10088 flat products, namely X2CrTi12 (1.4512, AISI 409) and X5CrNi18-10 (1.4301, AISI 304). TiC is mixed [...] Read more.

Relatively low-cost titanium carbide (TiC) materials and metal matrix composites (MMC) are proposed for waste-to-hydrogen conversion. Two types of steels are used as bases prepared from EN 10088 flat products, namely X2CrTi12 (1.4512, AISI 409) and X5CrNi18-10 (1.4301, AISI 304). TiC is mixed with TRIBALOY^® T-800 alloy in powder form and applied via laser-directed energy deposition (DED-LB) over the substrates. For the powder mixture, Fourier transform infrared spectroscopy (FT-IR) and differential scanning calorimetry (DSC) are performed. The raw materials are investigated for the processes that occur in them under heating. After the solidification of the molten mixture, grinding and polishing are performed to achieve a thin layer. The studies of the obtained MMC include interface zone assessment, hardness and Young’s modulus distribution, microstructural analysis, and visual defect evaluation. Advanced sensors for acoustic emission (AE) and Electrical Contact Resistance (ECR) provided characterization together with micro-scratch testing. The use of photoluminescence spectroscopy is proposed for the new composite materials. The electron transfer pathway can be studied with time-resolved spectroscopy. Renewable energy production by breaking down waste into hydrogen-rich syngas can be achieved through pyrolysis, followed by steam reforming and purification. The obtained novel materials show promising application solutions with increased durability, corrosion, and wear resistance. Full article

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Journal Description

Chemistry Proceedings

Vol. 19

IOCS 2025

Vol. 18

ECSOC 2025

Vol. 17

ECCS 2025

Vol. 16

ECSOC 2024

Vol. 15

IOCC 2024

Vol. 14

ECSOC 2023

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