Search Results (593)

Using an environmentally friendly approach, we successfully synthesized an asymmetric monomethine cyanine dye, 7-chloro-1-ethyl-4-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)methyl) quinolin-1-ium iodide, named CHLoris (CHL), via a modified Knoevenagel-type condensation. The reaction was carried out mechanochemically in an ethanol–water medium using 1-ethyl-2-methylbenzothiazolium iodide and 4,7-dichloro-1-ethylquinolin-1-ium iodide in the presence of sodium carbonate as a base and catalytic amounts of Hünig’s base. The UV/VIS absorption spectra of CHL in both the buffer solution and ethanol revealed the formation of aggregates in aqueous media. Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) calculations were employed to support the experimental findings further and provide insights into the self-association behavior of CHL in an aqueous solution. The photophysical properties of the dye were examined in the presence of DNA and RNA, and its performance was compared to that of the commercial dye Thiazole Orange (TO) under identical conditions. The results show that CHL is more sensitive towards RNA. Full article

This study investigates the mechanism behind the heat-induced color change (brown to yellowish green) in Mn- and Fe-rich elbaite tourmaline under reducing atmosphere at 500 °C. A combination of analytical techniques including gemological characterization, electron microprobe analysis (EMPA), laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS), Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, and ultraviolet–visible (UV-Vis) spectroscopy was employed. Chemical analysis confirmed the samples as intermediate members of the elbaite–fluorelbaite series, with an average formula of ^X(Na₀.₆₆ □₀.₂₆ Ca₀.₀₈) _Σ1.₀₀^Y(Li₁.₂₉Al₁.₁₀Mn₀.₃₁ Fe²⁺₀.₁₅Ti₀.₀₁Zn₀.₀₁) _Σ2.₈₇ ^ZAl₆^T[Si₆O₁₈] (BO₃)₃^V(OH)₃.₀₀^W(OH₀.₅₁F₀.₄₉) _Σ1.₀₀, enriched in Mn (17,346–20,669 μg/g) and Fe (8396–10,750 μg/g). Heat treatment enhanced transparency and induced strong pleochroism (yellowish green parallel c-axis, brown perpendicular c-axis). UV-Vis spectroscopy identified the brown color origin in the parallel c-axis direction: absorption bands at 730 nm (Fe²⁺ d–d transition, ⁵T_2g → ⁵E_g), 540 nm (Fe²⁺→Fe³⁺ intervalence charge transfer, IVCT), and 415 nm (Fe²⁺→Ti⁴⁺ IVCT + possible Mn²⁺ contribution). Post-treatment, the 540 nm band vanished, creating a green transmission window and causing the color shift parallel the c-axis. The spectra perpendicular to the c-axis remained largely unchanged. The disappearance of the 540 nm band, attributed to the reduction of Fe³⁺ to Fe²⁺ eliminating the Fe²⁺–Fe³⁺ pair interaction required for IVCT, is the primary color change mechanism. The parallel c-axis section of the samples shows brown and yellow-green dichroism after heat treatment. A decrease in the IR intensity at 4170 cm⁻¹ indicates a reduced Fe³⁺ concentration. The weakening or disappearance of the 4721 cm⁻¹ absorption band of the infrared spectrum and the near-infrared 976 nm absorption band of the ultraviolet–visible spectrum provides diagnostic indicators for identifying heat treatment in similar brown elbaite–fluorelbaite. Full article

Myanmar blue jadeite jade is a rare and highly prized gemstone, yet its coloration and formative mechanisms remain poorly understood. In this study, petrographic analysis, ultraviolet–visible (UV–Vis) spectroscopy, electron probe microanalysis (EPMA), and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) were performed on a sample of Myanmar blue jadeite with small white blocks to investigate its mineral composition, trace element distribution, and coloration mechanisms. Most of the sample was found to be blue, with surrounding white areas occurring in small ball-shaped blocks. The main mineral component in both the blue and white domains was jadeite. Although both areas underwent recrystallization, their textures differed significantly. The blue areas retained primary structural features within a medium- to fine-grained texture, reflecting relatively weaker recrystallization. The white areas, however, were recrystallized into a micro-grained texture, reflecting relatively stronger recrystallization, with the superimposed effects of external stress producing a fragmented appearance. The blue jadeite had relatively higher contents of Ti, Fe, Ca, and Mg, while the white jadeite contained compositions close to those of near-end-member jadeite. It was noted that, while white jadeite may have a high Ti content, its Fe content is low. UV–Vis spectra showed a broad absorption band at 610 nm associated with Fe²⁺-Ti⁴⁺ charge transfer and a gradually increasing absorption band starting at 480 nm related to V⁴⁺. Combining the chemical composition and the characteristics of the UV–Vis spectra, we infer that the blue coloration of jadeite is attributed to Fe²⁺-Ti⁴⁺ charge transfer; i.e., the presence of both Ti and Fe in blue jadeite plays a key role in its color formation. V⁴⁺ exhibited no significant linear correlation with the development of blue coloration. Prominent oscillatory zoning was observed in the jadeite, transitioning from NaAlSi₂O₆-dominant cores to Ca-Mg-Fe-Ti-enriched rims, reflecting the trend of fluid evolution during blue jadeite crystallization. Petrographic analysis indicated that the formation of the Myanmar blue jadeite occurred in two or three stages, with the blue regions forming earlier than the white regions. The blue jadeite also underwent significant recrystallization. Our findings contribute to the understanding of the formation of blue jadeite and the diversity of colors in jadeite jade. Full article

Understanding the interactions between carbon quantum dots (CDs) and promising food preservatives (FPs), like pyrogallol (PG), benzoic acid (BA), and gallic acid (GA), is highly relevant. This knowledge is crucial for designing CD-based sensors capable of determining the safe levels of these molecules in food and beverages. Additionally, such sensors could be exploited in the development of sustainable, intelligent packaging that controls food shelf life. Based on those considerations, in this study, we post-functionalized blue-emitting CDs, prepared according to a synthetic approach previously developed, with the FP molecules PG, BA, and GA to obtain CD-(FP) systems. UV-vis absorption and FTIR spectroscopy confirmed the presence of the FP molecules on the CD surface. The appearance of a new vibrational band at 1196 cm⁻¹ in the FTIR spectra of all CD-(FP) systems suggested that the three FP molecules interact with the CD surface via electronic interactions between the aromatic and delocalized electron systems. Further electrochemical analyses of the CD-(PG) and CD-(GA) systems show that the interactions between PG and GA benzene rings and CDs prevent their oxidation to the corresponding quinone forms. Full article

Addressing the urgent need for robust and sustainable catalysts to detoxify nitroaromatic pollutants, this study introduces a novel approach for synthesizing cobalt oxide nanocomposites via pyrolysis of cobalt benzene-1,3,5-tricarboxylate. By integrating porous carbon (PC) and nano silica (NS) supports with Co₃O₄ to form (Co₃O₄/PC) and (Co₃O₄/NS), we achieved precise morphological control, as evidenced by SEM and TEM analysis. SEM revealed 80–500 nm Co₃O₄ microspheres, 300 nm Co₃O₄/PC microfibers, and 2–5 µm Co₃O₄/NS spheres composed of 100 nm nanospheres. TEM further confirmed the presence of ~15 nm nanoparticles. Additionally, FTIR spectra exhibited characteristic Co–O bands at 550 and 650 cm⁻¹, while UV–Vis absorption bands appeared in the range of 450–550 nm, confirming the formation of cobalt oxide structures. Catalytic assays toward p-nitrophenol reduction revealed exceptional kinetics (k = 0.459, 0.405, and 0.384 min⁻¹) and high turnover numbers (TON = 5.1, 6.7, and 6.3 mg 4-NP reduced per mg of catalyst), outperforming most of the recently reported systems. Notably, both supported catalysts retained over 95% activity after two regeneration cycles. These findings not only fill a gap in the development of efficient, regenerable cobalt-based catalysts, but also pave the way for practical applications in environmental remediation. Full article

Alumina (Al₂O₃) is a key material in inorganic and hybrid electronics due to its excellent dielectric, chemical, and thermal stability properties. In this work, we present the first results of alumina films deposited by ultrasonic spray pyrolysis (USP) at low temperatures (40–100 °C) using water as the sole solvent, followed by an annealing step at 100 °C. The films were characterized by SEM, XRD, EDS, and UV-Vis spectroscopy to evaluate their morphology, structure, composition, and optical properties. Preliminary results show an average thickness of approximately 8 µm, with surface features consisting of agglomerates (average particle size ≈ 7.252 µm) distributed over the film. XRD patterns revealed the presence of tetragonal and orthorhombic phases, while EDS confirmed the presence of aluminum and oxygen with slight compositional variations depending on deposition and annealing conditions. UV-Vis absorption spectra exhibited characteristic bands between 259 nm and 263 nm. These results provide a comprehensive understanding of the optical, structural, and morphological behavior of Al₂O₃ films processed at low temperatures. The motivation for studying these films is to enable more eco-friendly gate oxides for organic MIS structures, as well as functional layers in photonic devices. This approach represents a sustainable and straightforward route for obtaining Al₂O₃ coatings compatible with temperature-sensitive substrates, paving the way for future applications in hybrid and organic electronics. Full article

Molecular geometry, infrared (IR) vibrational frequencies, and ultraviolet–visible (UV-Vis) electronic absorption spectra of the trivalent iron tris(acetylacetonate) complex, Fe(III)(acac)₃, were computed using hybrid meta-generalized gradient approximation (meta-GGA) density functional theory (DFT). Calculations employed the Jorge double-$\zeta$ valence plus polarization basis sets (standard DZP and relativistic DZP + DKH). Solvent effects were modeled using the SMD continuum solvation framework with acetonitrile as the dielectric medium. This charge-neutral complex exhibits predominantly ionic metal–ligand bonding character, which simplifies the computational treatment. Despite extensive DFT applications to coordination compounds, systematic benchmarks for this bidentate ligand system remain limited. The computed harmonic frequencies ($\nu$) and electronic excitation energies (${\lambda }_{\max }$) demonstrate excellent agreement with available experimental measurements. These results enable comparative analysis of IR and UV-Vis spectral features, both with and without all-electron scalar relativistic effects with the second-order Douglas–Kroll–Hess approach. Full article

The Nujiang region of Yunnan is by far the richest tourmaline-producing mining area in China. Since the discovery of the tourmaline-bearing deposit in Yunnan Province in 1980, there have been few comprehensive gemmological studies of this deposit. Therefore, the results of tests on 32 tourmaline samples from the Fugong and Gongshan regions of Yunnan are reported in this paper. The chemical composition of the Yunnan tourmalines was analyzed, and the contents of major trace elements were compared with those of tourmaline samples from different localities reported in the literature to highlight their specific provenance characteristics. Microscopic observation revealed the presence of liquid, gas, and solid inclusions; Raman spectra indicated the presence of constitutional water and CH₄-C₂H₆ dihydrate in the Yunnan tourmalines and also pointed to the influence pattern of the Fe content. The infrared spectrum in the range of 4000–4800 cm⁻¹ showed the frequency of metal cations and hydroxyl groups. Based on the characteristic peaks at 4343 cm⁻¹ and 4600 cm⁻¹, a quick distinction between elbaite and dravite could be made. UV–Vis absorption spectroscopy analysis showed that in yellow tourmalines, Mn²⁺-Ti⁴⁺ IVCT is the main cause of color, while green coloration occurs due to Fe²⁺–Fe³⁺ interactions or Cr³⁺ and V³⁺, and the pink color is caused by Mn³⁺ d-d transitions. The three-dimensional fluorescence spectra revealed the presence of the main fluorescence peaks at λex280/λem320 nm and λex265/λem510 nm in the tourmaline samples analyzed and the fluorescence intensity with Ti and Fe contents. Full article

Lubricating oil reflects mechanical component aging and wear. Accurate quantification of its wear metals is essential for equipment safety and intelligent maintenance. This study introduces a rapid, non-destructive method for detecting wear metal content in lubricating oil using hyperspectral technology to overcome limitations such as bulky, expensive instruments and destructive testing in current spectroscopic techniques. Absorption spectra of 98 marine gearbox oil samples were acquired using Hach UV-Vis and GLT optical fiber spectrometers. We propose a multi-head attention mechanism enhanced genetic algorithm (MHA-GA) for deep feature extraction, integrating attention weights into band selection and fitness evaluation to identify key features under multi-element interference. Wear metal prediction models were constructed using random forest (RF), support vector regression (SVR), and extreme gradient boosting (XGBoost). Results demonstrate MHA-GA outperformed traditional genetic algorithm (GA) and competitive adaptive reweighted sampling (CARS) in feature selection. The MHA-GA-XGBoost model performed best. Fe prediction R² reached 0.96 (Hach) and 0.93 (GLT), with RPDs of 5.33 and 3.90. For Cu, R² reached 0.91 and 0.83, with RPDs of 3.35 and 2.42. The results indicate that hyperspectral technology combined with machine learning enables effective non-destructive wear metal quantification, offering a promising strategy for intelligent maintenance and condition monitoring of lubricating oil. Full article

Background: Vandetanib is a clinically approved epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor (TKI) used in the treatment of medullary thyroid cancer. Recent studies have also suggested potential activity against the SARS-CoV-2 main protease (Mpro), indicating dual therapeutic relevance. However, its clinical use is limited by photosensitivity side effects, the molecular basis of which remains poorly understood. This study aims to elucidate the conformational, spectroscopic, and electronic properties of vandetanib underlying its photoreactivity. Methods: Density functional theory (DFT) was employed to explore vandetanib’s conformational landscape, electronic structure, and spectroscopic behavior. Low-energy conformers were identified and compared with experimental crystal and NMR data. Time-dependent DFT (TD-DFT) calculations were used to simulate UV–Vis absorption spectra and assign key electronic transitions. Results: Eight low-energy conformer clusters, including the global minimum structure, were identified. The global minimum was validated by consistency with crystal and experimental NMR data, emphasizing the role of conformational averaging. TD-DFT simulations successfully reproduced the two main UV–Vis absorption bands, with the primary band (~339 nm) assigned to a HOMO–1 → LUMO charge-transfer excitation between the N-methyl piperidine and quinazoline rings, pinpointing a structural contributor to photoreactivity. Additionally, the N-methyl piperidine ring was identified as a major metabolic hotspot, undergoing multiple biotransformations potentially linked to phototoxicity. Conclusions: This study provides molecular-level insights into the structural and photophysical origins of vandetanib’s photosensitivity. The findings improve understanding of its adverse effects and can inform the safer design of EGFR-targeting drugs with reduced phototoxic risks. Full article

This study presents the electrical and optical properties of 35P₂O₅–xV₂O₅–(65–x) Sb₂O₃ glasses for 0 ≤ x ≤ 65 mol%. The direct current (DC) resistivity was measured by the Van der Pauw method and optical absorption spectra were taken in the Ultraviolet–Visible-Near-Infrared (UV–VIS–NIR) range. Electrical transport is attributed to simultaneous hopping of small polarons (SPs) between V⁴⁺ and V⁵⁺ (vanadium ion) sites and small bipolarons (SBPs) between the Sb³⁺ and Sb⁵⁺ (antimony ion) sites. The resistivity exhibits a non-linear dependence on the ionic fraction of vanadium (n_v), whereas the resistivity exhibits a minimum in the composition range 0 ≤ n_V ≤ 0.3, and a resistivity maximum was observed in the range 0.3 ≤ n_V ≤ 0.5. On further increasing n_v, the resistivity exhibits a monotonic decline. In the composition range 0 ≤ n_V ≤ 0.3, where the hopping distance between V ions decreases, while that between the Sb ions increases, the resistivity minimum has been shown to be the consequence of decreasing tunneling distance of SPs between the V⁴⁺ and V⁵⁺ ion sites. In the composition range 0.3 ≤ n_V ≤ 0.5, the resistivity, activation energy for DC conduction, glass transition temperature, and density exhibit their respective maxima even though the separation between the V⁴⁺ and V⁵⁺ sites continues to decrease. This feature is explained by enhanced localization of electrons on account of increased disorder (entropy) among the SPs and SBPs, like that of Anderson localization. This argument is further supported by a shift in the polaronic optical absorption bands associated with the SPs and SBPs toward higher energies. The transport behavior of all the glasses except the x = 0 composition has been explained by adiabatic transport, principally, by the SPs on V ions while the Sb ions contribute little to the total transport process. The results provide a clear relation between composition, polaron/bipolaron contributions, and conduction in these glasses. Full article

Gel precursors were formed by reacting bismuth nitrate pentahydrate, acetic acid, sodium metavanadate, and NaOH. pH was adjusted using NaOH solution followed by calcination to obtain bismuth vanadate (BiVO₄) photocatalysts. During synthesis, pH directly influenced the formation and structure of the gel network. Therefore, the effects of pH on the microstructure and photocatalytic activity of BiVO₄ were investigated. At pH 3, the sample consisted of microspheres formed by tightly packed small particles. At pH 5, the microspheres transformed into aggregated flakes. Photocatalytic performance was evaluated through methylene blue (MB) degradation, revealing the sample prepared at pH 7 (7-BVO) demonstrated the highest efficiency. The electronic band structure, bandgap, and band edge positions of 7-BVO were probed by density functional theory (DFT) and UV-vis absorption spectra. Furthermore, photoluminescence spectroscopy, electrochemical measurements, active species trapping experiments and liquid chromatography mass spectrometry technique collectively revealed the possible mechanistic pathways for MB photodegradation by 7-BVO. Full article

Photocatalytic composite materials (TiO₂/SiO₂/BFSF) were first fabricated using the sol–gel method of loading SiO₂ and TiO₂ on blast furnace slag fibers (BFSFs) in sequence and using them as a new carrier. Then, TG-DTA, XRD, BET, SEM-EDS, and UV-Vis absorption spectra, as well as spectrophotometric measurements, were employed to analyze the physicochemical properties of TiO₂. The influence of SiO₂ coating, the number of impregnations in TiO₂ sol, the calcination temperature, and the number of repeated usages on the activity of TiO₂/SiO₂/BFSF was researched by analyzing the degradation of methylene blue (MB) aqueous solution. The results show that SiO₂ could increase the load of TiO₂, impede the growth of TiO₂ grains, and inhibit the recombination of electron–hole pairs, ultimately enhancing the photocatalytic activity of samples. The activity of TiO₂/SiO₂/BFSF first quickly increased and then slowly decreased with an increase in the loading times of TiO₂ sol and calcination temperature. After three impregnations in TiO₂ sol and calcining at 450 °C for 2.5 h, a uniform and compact anatase TiO₂ thin film was deposited on the surface of TiO₂/SiO₂/BFSF, showing the strongest activity. When this sample was used to degrade MB aqueous solution for 180 min under ultraviolet light irradiation, the degradation proportion reached a maximum of 96%. After four reuses, the degradation ratio could still reach 67%. In addition, three potential photocatalytic mechanisms were proposed. Finally, the high-value-added application of blast furnace slag for preparing photocatalytic composite materials was achieved, successfully turning solid waste into “treasure”. Full article

In this work, we report a novel mechanochemical synthesis method for the synthesis of quinoxaline derivatives—a spiral gas–solid two-phase flow approach, which enables the efficient preparation of quinoxaline compounds. Compared to conventional synthetic methods, this approach eliminates the need for heating or solvents while significantly reducing reaction time. The structures of the synthesized compounds were characterized using nuclear magnetic resonance (NMR), Fourier-transform infrared spectroscopy (FT-IR), ultraviolet-visible (UV–Vis) absorption spectroscopy, powder X-ray diffraction (XRD), differential scanning calorimetry (DSC), and high-performance liquid chromatography (HPLC). Using the synthesis of 2,3-diphenylquinoxaline (1) as a model reaction, the synthetic process was investigated with UV–Vis spectroscopy. The results demonstrate that when the total feed amount was 2 g with a carrier gas pressure of 0.8 MPa, the reaction completed within 2 min, achieving a yield of 93%. Furthermore, kinetic analysis of the reaction mechanism was performed by monitoring the UV–Vis spectra of the products at different time intervals. The results indicate that the synthesis of 1 follows the A4 kinetic model, which describes a two-dimensional diffusion-controlled product growth process following decelerated nucleation. Full article

Biogenic silver nanoparticles (AgNPs) were synthesized via a green chemistry strategy using wheat extract and subsequently functionalized with a carboxymethyl chitosan–cinnamaldehyde (CMC=CIN) conjugate through covalent imine bonding. The resulting nanohybrid (AgNP–CMC=CIN) was extensively characterized to confirm successful biofunctionalization: UV–Vis spectroscopy revealed characteristic cinnamaldehyde absorption peaks; ATR-FTIR spectra confirmed polymer–terpene bonding; and TEM analysis evidenced uniform nanoparticle morphology. Dynamic light scattering (DLS) measurements indicated an increase in hydrodynamic size upon coating (from 59.46 ± 12.63 nm to 110.17 ± 4.74 nm), while maintaining low polydispersity (PDI: 0.29 to 0.27) and stable surface charge (zeta potential ~ −30 mV), suggesting colloidal stability and homogeneous polymer encapsulation. Antifungal activity was evaluated against Fusarium oxysporum, Penicillium citrinum, Aspergillus niger, and Aspergillus brasiliensis. The minimum inhibitory concentration (MIC) against F. oxysporum was significantly reduced to 83 μg/mL with AgNP–CMC=CIN, compared to 708 μg/mL for uncoated AgNPs, and was comparable to the reference fungicide tebuconazole (52 μg/mL). Seed priming with AgNP–CMC=CIN led to improved germination (85%) and markedly reduced fungal colonization, while maintaining a favorable phytotoxicity profile. These findings highlight the potential of polysaccharide-terpene-functionalized biogenic AgNPs as a sustainable alternative to conventional fungicides, supporting their application in precision agriculture and integrated crop protection strategies. Full article