Search Results (1,369)

Green synthesis of copper oxide (CuO) nanoparticles offers a sustainable alternative to conventional chemical methods that often involve toxic reagents and harsh conditions. This study investigates the use of Tithonia diversifolia, an invasive species in Sri Lanka, as a bioreductant for the eco-friendly fabrication of CuO nanoparticles. Using copper sulfate (CuSO₄·5H₂O) as a precursor, eight treatments were conducted by varying precursor concentration, temperature, and reaction time to determine optimal conditions. A visible color change in the reaction mixture initially indicated nanoparticle formation. Among all the conditions, treatment T4 (5 mM CuSO₄, 80 °C, 2 h) yielded the most favorable results in terms of stability, morphology, and crystallinity. UV-Vis spectroscopic analysis confirmed the synthesis, with absorbance peaks between 265 and 285 nm. FTIR analysis revealed organic functional groups and characteristic metal–oxygen vibrations in the fingerprint region (500–650 cm⁻¹), confirming formation. SEM imaging showed that particles were mainly spherical to polygonal, averaging 125–150 nm. However, dynamic light scattering showed larger diameters (~240 nm) due to surface capping agents. Zeta potential values ranged from −16.0 to −28.0 mV, indicating stability. XRD data revealed partial crystallinity with CuO-specific peaks. These findings support the potential of T. diversifolia in green nanoparticle synthesis, suggesting a low-cost, eco-conscious strategy for future applications. Full article

The competitive retention of pollutants in water tables determines their environmental fate and guides routes for their removal. To distinguish the fine differences in competitive binding at zeolite adsorption centers, a group of neonicotinoid pesticides is compared, relying on theoretical (energy of adsorption, orientation, charge distribution) and experimental (spectroscopic and thermogravimetric) analyses for quick, inexpensive, and reliable screening. The MOPAC/QuantumEspresso platform was used for theoretical calculation, indicating close adsorption energy values for acetamiprid and imidacloprid (−2.2 eV), with thiamethoxam having a lower binding energy of −1.7 eV. FTIR analysis confirmed hydrogen bonding, among different dipole-dipole interactions, as the dominant adsorption mechanism. Due to their comparable binding energies, when the mixture of all three pesticides is examined, comparative adsorption capacities are evident at low concentrations, owing to the excellent adsorption performance of the FAU zeotype. At higher concentrations, competition for adsorption centers occurs, with the expected thiamethoxam binding being diminished due to the lower bonding energy. The catalytic impact of zeolite on the thermal degradation of pesticides is evidenced through TG analysis, confirming the adsorption capacities found by UV/VIS and HPLC/UV measurements. Detailed analysis of spectroscopic results in conjunction with theoretical calculation, thermal profiles, and UV detection offers a comprehensive understanding of neonicotinoids’ adsorption and can help with the design of future adsorbents. Full article

Functional flours, high in bioactive compounds, have garnered increasing attention, driven by consumer demand for alternative ingredients and the nutritional limitations of wheat flour. This study explores the thermal stability of phenolic compounds in various functional flours using visible, near and shortwave-infrared (Vis–NIR–SWIR) spectroscopy (350–2500 nm), integrated with machine learning (ML) algorithms. Random Forest models were employed to classify samples based on flour type, baking temperature, and phenolic concentration. The full spectral range yielded high classification accuracy (0.98, 0.98, and 0.99, respectively), and an explainability framework revealed the wavelengths most relevant for each class. To address concerns regarding color as a confounding factor, a targeted spectral refinement was implemented by sequentially excluding the visible region. Models trained on the 1000–2500 nm and 1400–2500 nm ranges showed minor reductions in accuracy, suggesting that classification is not solely driven by visible characteristics. Results indicated that legume and wheat flours retain higher total phenolic content (TPC) under mild thermal conditions, whereas grape seed flour (GSF) and olive stone flour (OSF) exhibited notable thermal stability of TPC even at elevated temperatures. These first findings suggest that the proposed non-destructive spectroscopic approach enables rapid classification and quality assessment of functional flours, supporting future applications in precision food formulation and quality control. Full article

Magenta Cherry or Eugenia (Syzygium paniculatum Gaertn) is an underutilized berry species with an interesting source of functional components. This study aimed to evaluate these berries’ morphometric, nutritional, and phytochemical characteristics at two ripening stages, CM: consumer maturity (CM) and OM: over-maturity. Morphometric analysis revealed size and weight parameters comparable to commercial berries such as blueberries. Fresh fruits were processed into pulverized material, and in this, a proximate analysis was evaluated, showing high moisture content (88.9%), dietary fiber (3.56%), and protein (0.63%), with negligible fat, indicating suitability for low-calorie diets. Phytochemical screening by HPLC identified gallic acid, chlorogenic acid, hydroxycinnamic acid, ferulic acid, quercetin, rutin, and condensed tannins. Ethanol extracts showed stronger bioactive profiles than aqueous extracts, with significant antioxidant capacity (up to 803.40 µmol _Trolox/g via Ferric Reducing Antioxidant Power (FRAP assay). Fourier-transform infrared spectroscopy (FTIR) and Raman spectroscopic analyses established structural transformations of hydroxyl, carbonyl, and aromatic groups associated with ripening. These changes were supported by observed variations in anthocyanin and flavonoid contents, both higher at the CM stage. A notable pigment loss in OM fruits could be attributed to pH changes, oxidative degradation, enzymatic activity loss, and biotic stressors. Antioxidant assays (DPPH, ABTS, and FRAP) confirmed higher radical scavenging activity in CM-stage berries. Elemental analysis identified minerals such as potassium, calcium, magnesium, iron, and zinc, although in moderate concentrations. In summary, Syzygium paniculatum Gaertn fruit demonstrates considerable potential as a source of natural antioxidants and bioactive compounds. These findings advocate for greater exploration and sustainable use of this native berry species in functional food systems. Full article

Micro/nanoplastics (MNP) and endotoxin, typical emerging contaminants, can be found in marine aqueous systems due to various natural and anthropogenic activities, and their co-occurrence may influence the biophysicochemical characteristics of seawater. Moreover, endotoxins may be transported by the micro/nanoplastics or increase the deformation of these substances, comprising other risks to the ecosystem. However, the impacts of the co-occurrence of micro/nanoplastics and endotoxins in seawater remain unknown. We studied the effects of endotoxin at three concentration levels in seawater and its combined impact with micro/nanoplastics at three doses on biophysicochemical processes in seawater through spectroscopic analysis, leaching indicators (turbidity and humidification index), oxidative potential, antioxidant activity, and biofilm production. The results showed that the UV–VIS spectra of seawater changed with their co-occurrence. The co-presence of MNPs and endotoxins increased the turbidity in seawater, indicating the leaching of micro/nanoplastic in the presence of endotoxins. A higher humification index in seawater showed the formation of dissolved organic substances in micro/nanoplastic and endotoxin seawater compared to the results for untreated seawater. Dithioerythritol assay revealed the differences in oxidative potentials of plain seawater and seawater in the co-presence of micro/nanoplastics and endotoxins. An important biochemical reaction in seawater was tested using biofilm formation. The results showed higher biofilm formation in their co-presence. This study provides new insights into the effects of micro/nanoplastics and their composite pollution with endotoxins on biophysiochemical indicators in seawater. Full article

Access to clean water is a pressing global concern and membrane technologies play a vital role in addressing this challenge. Thin-film composite membranes prepared via interfacial polymerization (IPol) using meta-phenylenediamine (MPD) and trimesoyl chloride (TMC) exhibit excellent separation performance, but face limitations such as fouling and low hydrophilicity. This study investigated the interaction between MPD and sulfonated zinc phthalocyanine, Zn(SO₂⁻)₄Pc, as a potential strategy for enhancing membrane properties. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), we analyzed the optimized geometries, electronic structures, UV–Vis absorption spectra, FT-IR vibrational spectra, and molecular electrostatic potentials of MPD, Zn(SO₂⁻)₄Pc, and their complexes. The results show that MPD/Zn(SO₂⁻)₄Pc exhibits reduced HOMO-LUMO energy gaps and enhanced charge delocalization, particularly in aqueous environments, indicating improved stability and reactivity. Spectroscopic features confirmed strong interactions via hydrogen bonding and π–π stacking, suggesting that Zn(SO₂⁻)₄Pc can act as a co-monomer or additive during IPol to improve polyamide membrane functionality. A conformational analysis of MPD/Zn(SO₂⁻)₄Pc was conducted using density functional theory (DFT) to evaluate the impact of dihedral rotation on molecular stability. The 120° conformation was identified as the most stable, due to favorable π–π interactions and intramolecular hydrogen bonding. These findings offer computational evidence for the design of high-performance membranes with enhanced antifouling, selectivity, and structural integrity for sustainable water treatment applications. Full article

A novel ruthenium(II) complex, [RuCl₂(η⁶-p-cymene)(bph-κN)] (1), was synthesized and structurally characterized using FTIR and NMR spectroscopy. Density functional theory (DFT) calculations supported the proposed geometry and allowed for comparative analysis of experimental and theoretical spectroscopic data. The interaction of complex 1 with human serum albumin (HSA) and calf thymus DNA was investigated through fluorescence quenching experiments, revealing spontaneous binding driven primarily by hydrophobic interactions. The thermodynamic parameters indicated mixed quenching mechanisms in both protein and DNA systems. Ethidium bromide displacement assays and molecular docking simulations confirmed DNA intercalation as the dominant binding mode, with a Gibbs free binding energy of −34.1 kJ mol⁻¹. Antioxidant activity, assessed by EPR spectroscopy, demonstrated effective scavenging of hydroxyl and ascorbyl radicals. In vitro cytotoxicity assays against A375, MDA-MB-231, MIA PaCa-2, and SW480 cancer cell lines revealed selective activity, with pancreatic and colorectal cells showing the highest sensitivity. QTAIM analysis provided insight into metal–ligand bonding characteristics and intramolecular stabilization. These findings highlight the potential of 1 as a promising candidate for further development as an anticancer agent, particularly against multidrug-resistant tumors. Full article

The synthesis and structural characterization of three new triple-stranded helical complexes ([Dy₂(L²)₃]2Cl∙15H₂O (C1), [Y₂(L²)₃]3(NO₃)Cl∙14H₂O∙DMSO (C2), and [Eu₂(L⁴)₃]∙12H₂O (C3), where L² and L⁴ are ligands derived from pyridoxal hydrochloride and succinic or adipic acid dihydrazides, respectively, were described. The X-ray data, combined with spectroscopic measurements, indicated that L² and L⁴ act as bis-tridentate ligands, presenting two tridentate chelating cavities O,N,O to obtain the dinuclear complexes C1–C3. Their antiviral profile was predicted via in silico calculations in terms of interaction with the structural severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike glycoprotein in the down- and up-states and complexed with the cellular receptor angiotensin-converting enzyme 2 (ACE2). The best affinity energy values (−9.506, −9.348, and −9.170 kJ/mol for C1, C2, and C3, respectively) were obtained for the inorganic complexes docked in the model spike-ACE2, with C1 being suggested as the most promising candidate for a future in vitro validation. The obtained in silico antiviral trend was supported by the prediction of the electronic and physical–chemical properties of the inorganic complexes via the density functional theory (DFT) approach, representing an original and relevant contribution to the bioinorganic and medicinal chemistry fields. Full article

The quality of wine largely depends on the quality of wine grapes, which is determined by their chemical composition. Therefore, measuring parameters related to grape ripeness, such as soluble solids content (SSC), is crucial for harvesting high-quality grapes. Visible–Near-Infrared (Vis/NIR) spectroscopy enables effective, non-destructive detection of SSC in grapes. However, commercial Vis/NIR spectrometers are often expensive, bulky, and power-consuming, making them unsuitable for on-site applications. This article integrated the AS7265X sensor to develop a low-cost handheld IoT multispectral detection device, which can collect 18 variables in the wavelength range of 410–940 nm. The data can be sent in real time to the cloud configuration, where it can be backed up and visualized. After simultaneously removing outliers detected by both Monte Carlo (MC) and principal component analysis (PCA) methods from the raw spectra, the SSC prediction model was established, resulting in an ${\mathrm{R}}_V^2$ of 0.697. Eight preprocessing methods were compared, among which moving average smoothing (MAS) and Savitzky–Golay smoothing (SGS) improved the ${\mathrm{R}}_V^2$ to 0.756 and 0.766, respectively. Subsequently, feature wavelengths were selected using UVE and SPA, reducing the number of variables from 18 to 5 and 6, respectively, further increasing the ${\mathrm{R}}_V^2$ to 0.809 and 0.795. The results indicate that spectral data optimization methods are effective and essential for improving the performance of SSC prediction models. The IoT Vis/NIR Spectroscopic System proposed in this study offers a miniaturized, low-cost, and practical solution for SSC detection in wine grapes. Full article

With the increasing market demand for spinels of various colors, purple spinel—long regarded as a symbol of nobility—has attracted growing attention. In this study, pinkish-purple to purple spinels from the Mogok region of Myanmar were systematically examined using conventional gemological, spectroscopic, and chemical analytical techniques. Raman analysis reveals that these spinels commonly contain octahedral inclusions composed of calcite, dolomite, magnesite, and graphite. Chemically, the samples are primarily magnesia-alumina spinels. Color variation is influenced by trace elements: increasing Cr and V contents enhance the red hue, while higher Fe concentrations intensify the purple tone. UV–Vis spectra show that Cr³⁺ and V³⁺ jointly contribute to absorptions at 388 nm and 548 nm, with Fe²⁺ and Fe³⁺ responsible for the bands at 371 nm and 457 nm, respectively, together controlling the pink-to-purple color variation. Most samples display four Cr³⁺-related peaks near 700 nm; however, these are absent in deeply purple spinels. In contrast, light pink spinels show weaker absorption at 371 nm and 457 nm, attributed to Fe²⁺ and Fe³⁺. Fluorescence spectra confirm characteristic Cr³⁺ emission bands at 673 nm, 684 nm, 696 nm, 706 nm, and 716 nm, indicating a strong crystal field environment. Raman spectra have peaks mainly around 312 cm⁻¹, 406 cm⁻¹, 665 cm⁻¹, and 768 cm⁻¹. The peaks of the infrared spectrum mainly appear around 840 cm⁻¹, 729 cm⁻¹, 587 cm⁻¹, 545 cm⁻¹, and 473 cm⁻¹. Full article

1,3-Diphenylisobenzofuran (DPBF) is a widely used fluorescent probe for singlet oxygen (¹O₂) detection in photodynamic applications. In this work, we present an integrated experimental and computational analysis to describe its spectroscopic, photophysical, and reactive properties in ethanol, DMSO, and DMF. UV-Vis and fluorescence measurements across a wide concentration range show well-resolved S₀ → S₁ electronic transition of a π → π* nature with small red shifts in polar aprotic solvents. Fluorescence lifetimes increase slightly with solvent polarity, showing stabilization of the excited state. The 2D PES and Boltzmann populations analysis indicate two co-existing conformers (C_s and C₂), with C_s being slightly more stable at room temperature. TD-DFT calculations have been performed using several density functionals and the 6-311+G(2d,p) basis set to calculate absorption/emission wavelengths, oscillator strengths, transition dipole moments, and radiative lifetimes. Overall, cam-B3LYP and ωB97X-D provided the best agreement with experiments for the photophysical data across all solvents. The photophysical behavior of DPBF upon interaction with ¹O₂ can be explained by a small-barrier, two-step reaction pathway that goes through a zwitterionic intermediate, resulting in the formation of 2,5-endoperoxide. This work explains the photophysical properties and reactivity of DPBF, therefore providing a solid basis for future studies involving singlet oxygen. Full article

Ag-doped ZnO is a promising photocatalyst. However, the combined influence of the Ag doping concentration and furnace temperature has not been adequately explored, hindering the optimization of ZnO/Ag materials for practical applications. In this study, ZnO/Ag materials were synthesized via ultrasonic spray pyrolysis by systematically varying both the furnace calcination temperature and the Ag doping concentration. The synthesized materials were analyzed through a range of spectroscopic methods to investigate their structural, morphological, and surface characteristics. Their photocatalytic activity was assessed by monitoring the degradation of methylene blue (MB) under ultraviolet light exposure. The findings indicate that the ZnO sample that was calcined at 400 °C exhibited the highest degradation efficiency among the undoped samples, which can be attributed to its submicron particle size, moderate crystallinity, and high surface hydroxylation. The sample with 5-wt% Ag doping achieved enhanced performance, demonstrating the best photocatalytic activity (65% MB degradation). This improvement was attributed to the synergistic effects of surface plasmon resonance and optimized interaction between the Ag nanoparticles and surface hydroxyl groups. Excessive Ag loading (10 wt%) led to reduced activity owing to potential agglomeration and recombination centers. These results highlight the critical role of both the thermal and chemical parameters in tailoring ZnO-based photocatalysts for wastewater treatment applications. Full article

Background and Objectives: The efficacy of newly synthesized water-soluble octa-mercaptopyridine-substituted oxotitanium (IV) phthalocyanine (oxo-TiPc) and copper (II) phthalocyanine (CuPc) compounds in photodynamic therapy (PDT) was investigated using human tongue squamous cell cancer cell line (SCC-9, ATCC) cultures. Materials and Methods: A laser light source with a wavelength of 635 nm was used for this study. The cytotoxic values of the cancerous (SCC-9) and healthy (L-929) cell samples to which different Pc concentrations were applied under laser light were evaluated spectroscopically with the XTT method. Results: The oxo-TiPc compound exhibited a significantly lower IC50 value (46.8 µM) for SCC-9 cells compared to the CuPc compound (286.2 µM), indicating higher anticancer activity. This cytotoxicity may be due to decreased aggregation and enhanced reactive oxygen species (ROS) formation. Double-staining tests confirmed that oxo-TiPc-induced cell death included both apoptosis and necrosis. Conclusions: The findings show that the oxo-TiPc compound, unlike the CuPc compound, exhibited more selective toxicity to the SCC-9 cell line and has a higher phototoxic effect. Full article

This study investigates the influence of temperature on the linear and nonlinear optical properties of ternary organic thin films for solar cell applications. Three-component organic thin films (poly({4,8-bis[(2-ethylhexyl)oxy]benzo [1,2-b:4,5-b′]dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl] thieno[3,4-b]thiophenediyl}) and (poly([2,6′-4,8-di(5-ethylhexylthienyl)benzo[1,2-b;3,3-b]dithiophene]{3-fluoro-2[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}), marked PTB7 and PTB7th- donors, PCBM, phenyl-C61-butyric acid methyl ester acceptor, and Y5: 2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro[1,2,5]thiadiazolo[3,4e]thieno[2′,3′:4′,5′] thieno[2′,3′:4,5]pyrrolo[3,2-g] thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(3-oxo-2,3-dihydro1H-indene-2,1-diylidene))dimalononitrile) and Y6 non-fullerene acceptors: (2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13- dihydro-[1,2,5]thiadiazolo[3,4- e] thieno [2,″3″:4′,5′]thieno [2′,3′:4,5]), non-fullerene acceptors, were analyzed using spectroscopic ellipsometry and third-harmonic generation techniques across a temperature range of 30 °C to 120 °C. The absorption spectra of the ternary layers remained largely stable with temperature, but ellipsometry revealed temperature-dependent changes in layer thickness (a few percent increase during heating) and variations in refractive index and extinction coefficients, suggesting modest structural alterations. Analysis using a gradient model indicated that film composition varies with thickness. Third-harmonic generation measurements showed a decrease in χ⁽³⁾ after annealing, with the most significant change observed in the PTB7th:Y5:PCBM layer. Full article

The rapid neutron-capture process (r-process) is responsible for the creation of roughly half of the elements heavier than iron, including precious metals like silver, gold, and platinum, as well as radioactive elements such as thorium and uranium. Despite its importance, the nature of the astrophysical sites where the r-process occurs, and the detailed mechanisms of its formation, remain elusive. The key to resolving these mysteries lies in the study of chemical signatures preserved in ancient, metal-poor stars. These stars, which formed in the early Universe, retain the chemical fingerprints of early nucleosynthetic events and offer a unique opportunity to trace the origins of r-process elements in the early Galaxy. In this review, we explore the state-of-the-art understanding of r-process nucleosynthesis, focusing on the sites, progenitors, and formation mechanisms. We discuss the role of potential astrophysical sites such as neutron star mergers, core-collapse supernovae, magneto-rotational supernovae, and collapsars, that can play a key role in producing the heavy elements. We also highlight the importance of studying these signatures through high-resolution spectroscopic surveys, stellar archaeology, and multi-messenger astronomy. Recent advancements, such as the gravitational wave event GW170817 and detection of the r-process in the ejecta of its associated kilonovae, have established neutron star mergers as one of the confirmed sites. However, questions remain regarding whether they are the only sites that could have contributed in early epochs or if additional sources are needed to explain the signatures of r-process found in the oldest stars. Additionally, there are strong indications pointing towards additional sources of r-process-rich nuclei in the context of Galactic evolutionary timescales. These are several of the outstanding questions that led to the formation of collaborative efforts such as the R-Process Alliance, which aims to consolidate observational data, modeling techniques, and theoretical frameworks to derive better constraints on deciphering the astrophysical sites and timescales of r-process enrichment in the Galaxy. This review summarizes what has been learned so far, the challenges that remain, and the exciting prospects for future discoveries. The increasing synergy between observational facilities, computational models, and large-scale surveys is poised to transform our understanding of r-process nucleosynthesis in the coming years. Full article