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In this study, we aimed to explore the interaction mechanism between bovine serum albumin (BSA) and a Schiff base compound derived from 2,4-dinotrophenyl hydrazine (L) using various spectroscopic techniques. The interaction between BSA and synthesizing molecule can provide insights into binding affinity, conformational changes and potential applications in drug delivery or biochemistry. The interaction between BSA and L was studied by using UV-Vis and fluorescence titration analysis. The fluorescence quenching emission was observed at 343 nm, upon addition of L to the buffer solution of BSA. The binding between BSA and ligand is static in nature using fluorescence quenching emission. The thermodynamic parameters were calculated from the temperature-dependent binding constants (i.e., ∆H = -0.318 kcal/mol, ∆G = -7.857 kcal/mol and ∆S = 0.023 kcal/mol), which indicated that the protein-ligand complex formation between L and BSA is mainly due to the electrostatic interactions. The experimental and theoretical results showed excellent agreement with respect to the mechanism of binding and binding constants. The molecular docking and molecular dynamic analysis experiments were performed to establish the interaction between protein and ligand., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Two azo dyes 2-hydroxy-5-(4-nitrophenylazo)benzaldehyde and 2-hydroxy-5-(4-chlorophenylazo)benzaldehyde dissolved in carbon tetrachloride, hexane, acetone and acetonitrile were irradiated with 365 nm UV light, and processes, occurring in them, were studied by NMR and UV-vis spectroscopy. It was established that reversible trans/cis photoisomerization of the molecules occurs in the non-polar solvents and is not observed in the polar solvents. 2D NOESY NMR spectroscopy was used to identify isomers of the azo compounds. Based on the chemical shifts of the signals, it was established that these compounds are in the trans-form before UV irradiation. Spectra of the azo dyes before and after UV irradiation allowed assignment of the chemical shifts of the cis-isomers. In polar solvents these compounds undergo a hypochromic effect under heating or irradiation with UV light. Both compounds exhibit solvatochromism. The shifts in NMR signals caused by photoisomerization of the molecules were compared with the shifts in the NMR signals of other azo compounds such as Disperse Orange 3, Disperse Red 1 and azobenzene., (© 2024. The Author(s), under exclusive licence to the European Photochemistry Association, European Society for Photobiology.)

The biuret method is currently recognized as a reference measurement procedure for serum/plasma total protein by the Joint Committee for Traceability in Laboratory Medicine (JCTLM). However, as the reaction involved in this method is highly time-dependent, to ensure identical measurement conditions for calibrator and samples for high accuracy, a fast and simple measurement procedure is critical to ensure the precision and trueness of this method. We measured serum/plasma total protein using a Cary 60 spectrophotometer coupled with a fiber optic probe, which was faster and simpler than the conventional cuvette method. The biuret method utilizing alkaline solutions of copper sulfate and potassium sodium tartrate was added to the sample and calibrator (NIST SRM 927e) incubated for 1 h before measurement. A panel of samples consisting of pooled human serum, single donor serum, and certified reference materials (CRMs) from three sources were measured for method validation. Sixteen native patient samples were measured using the newly developed biuret method and compared against clinical analyzers. Additionally, the results of three cycles of a local External Quality Assessment (EQA) Programme submitted by participating clinical laboratories were compared against the biuret method. Our biuret method using fiber optic probe demonstrated good precision with within-day relative standard deviation (RSD) of 0.04 to 0.23% and between-day RSD of 0.58%. The deviations between the obtained values and the certified values for all three CRMs ranged from -0.38 to 1.60%, indicating good method trueness. The routine methods using clinical analyzers were also found to agree well with the developed biuret method using fiber optic probe for EQA samples and native patient samples. The biuret method using a fiber optic probe represented a convenient and reliable way of measuring serum total protein. It also demonstrated excellent precision and trueness using CRMs and patient samples, which made the method a simpler candidate reference method for serum protein measurement., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.)

Iron-chelating siderophores such as aerobactin and petrobactin are produced by marine bacteria to sequester iron under low iron stress. Those that contain a citrate moiety undergo light-catalyzed ligand-to-metal charge transfer, inducing decarboxylation and formation of photoproducts. In this work, we employed density functional theory to obtain the optimized geometries and determine the relative energies and geometric parameters of different configurations of Fe(III)-coordinated aerobactin, petrobactin, and their photoproducts. Time-dependent density functional theory was then used to compute the UV-Vis absorption spectra of these species, and the comparison against experimental spectra further elucidated the structural configurations most likely to be adopted by these compounds. Frequency calculations provided Fe-O force constants on the same order as other siderophores. The relative energies and predicted spectra support the cis-cis C-fac configuration for ferric aerobactin and the cis-trans C-mer configuration for its photoproduct, while only mild support is found for specific configurations of the ferric petrobactin structures (meta-mer and meta-fac for the precursor, cis-cis para-fac for the photoproduct). The predicted ferric petrobactin spectra are found to be fairly insensitive to the configuration of the ferric complex., (© 2024. The Author(s), under exclusive licence to Springer Nature B.V.)

In various fields, including analytical, environmental, and biochemistry, the detection of ions is significant. A simple probe, 3-(1-((4-aminophenyl)imino)ethyl)-4-hydroxy-6-methyl-2H-pyran-2-one (DPD), was designed for this study and used for the detection of Cu 2+ ions in methanol, based on dehydroacetic acid and phenylenediamine moieties. Binding interactions studies were performed using UV-Vis measurements, which showed selective binding behaviour towards Cu 2+ ions. The HRMS spectral data and Job's plot were used to check the stoichiometry ratio of 2:1 of a probe to Cu 2+ ions. A detection limit of 1.38×10 -7 M for Cu 2+ ions was observed. Theoretical DFT calculations were used to determine the quantum parameters and the energy gap between frontier molecular orbitals. Interestingly, the DPD-Cu 2+ complex acted as a probe for the detection of SCN - ions at a low LOD value, i.e., 1.97×10 -7 M. A novel incidence of reversibility with SCN - ions was reported using the HRMS technique. Next, real water and blood samples were used, and the concentration of Cu 2+ ions was calculated to further analyse the practical applicability of the probe. The DPD probe showed better selectivity and sensitivity than previously reported sensors, especially in complex matrices, where other sensors frequently experience interference and detection limit issues, indicating its potential as an advanced tool for ion detection in various applications., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Cinchonine is a quinoline alkaloid known for its antimalarial properties. Due to the advantages of using compounds of metal ions with alkaloids, a copper(II) compound with cinchonine was synthesized, and, for comparative purposes, a cadmium(II) compound with cinchonine. During the synthesis, the emerging interactions between the metal ion and cinchonine were studied. After crystallization, it was examined how the obtained compounds would interact with the model blood component, hematoporphyrin IX. Ultraviolet-visible (UV-Vis) spectroscopy, Raman spectroscopy, and attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) were used in the study. In the case of monitoring the synthesis, the best method turned out to be UV-Vis spectroscopy, combined with the possibility of two-dimensional correlation spectroscopy (2D-COS), which enabled the identification of peaks characteristic of the interactions of the cinchonine quinoline ring with metal ions. In turn, the obtained Raman spectra showed shifts of individual bands and changes in their intensity, and 2D-COS showed the sequence of formation of individual interactions, which confirmed the formation of cinchonine compounds with metals. ATR FT-IR also allowed us to compare the spectra of the substrates used in the synthesis with the crystallized compounds and thus confirm the formation of the expected compounds. Bands characteristic of π-π-stacking interactions between the quinoline ring and the tetrapyrrole ring of hematoporphyrin IX were also observed. Observed interaction with a model blood component may be important when designing drugs for antimalarial therapy., Competing Interests: Declaration of Conflicting InterestsThe authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

In recent years, increasing attention has been paid to the possibility of converting waste materials, e.g. manure, bio-waste, green waste, waste from the water and sewage industries (e.g. post-fermentation sludge), and agri-food waste into biochars (BCs) by pyrolysis. The ability of biochar to improve soil health and fertility is driving growing interest in its use as a soil amendment. A high soil stability of BCs and their excellent nutrient sorption properties are the main reasons for the superiority of such materials over other organic soil amendments. In addition, BCs can retain soil-relevant compounds, including humic substances (HSs). Since most of the resources used to produce humic fertilisers are non-renewable, the effluent from anaerobic digestion of sewage sludge (reject water, RW), which contains high levels of HSs, is considered a promising target for their recovery. In this study, the potential of ten BCs derived from pine, oak, straw, sunflower, and digestate at different pyrolysis temperatures for the recovery of HSs from RW was evaluated. The sorption of HSs on the applied BCs was conducted using contact method for 24 h and then determined spectrophotometrically. The most effective sorbents for HSs from RW were BCs obtained from straw in the low and high temperatures with the sorption capacity of 3.10 mg g -1 and 5.31 mg g -1 , respectively. It was observed that the BCs produced from the same biomass at different pyrolysis temperatures had different sorption capacities for FA, HA, and a mixture of these compounds. The results indicated that BCs obtained from sunflower at different temperatures and oak at high temperature were the most promising sorbents for the recovery of HSs from RW. Such materials have the potential to be applied to soil and were selected for further evaluation due to their ability to enhance soil quality and immobilize pollutants. Further studies will assess their effectiveness in different soil conditions, their stability and persistence, and their impact on plant health and growth., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

The advancement of crystalline growth and characterization tools allows us to investigate novel nonlinear optical substances suitable for photonic applications. Bis-(4-aminopyridine)-zinc(II) acetate (B4AZA), a metal-organic crystal was produced in this study using the slow evaporation procedure at room temperature. Analytical studies such as X-ray crystallography, Fourier transform infrared (FT-IR), UV-visible (UV-Vis), fluorescence, second harmonic generation (SHG), and dielectric tests were used to characterize the as-grown B4AZA crystals. According to the solubility data, the sample has a positive temperature coefficient of solubility. The crystallographic findings show that the B4AZA crystallized in a monoclinic structure with the P2 1 /n space group. Molecular vibrations and functional groups in the substance were determined using the FT-IR technique. The UV-Vis absorbance and transmittance spectra have shown the wide transparency and minimum absorbance of the B4AZA in the near UV and entire visible regions of the electromagnetic spectrum. The bandgap of the B4AZA has been calculated using the Tauc relation and found to be 4.32 eV. The fluorescence spectra have shown a prominent emission peak at 584 nm with an excitation wavelength of 280 nm. The larger Stokes shift found in the fluorescence spectra is advantageous for practical applications. The SHG study revealed that the powdered B4AZA samples generated a second harmonic output. The dielectric test revealed frequency-dependent changes in the dielectric constant and loss factor. Both the dielectric constant and the loss factor decrease exponentially as frequency increases, reaching low values at higher frequencies. The experimental results illustrate the suitability of the B4AZA crystals for photonic applications., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Silver nanoparticles can be produced by an array of procedures, such as chemical, physical, and biological processes. The process of biosynthesis is more economical and significantly more environmentally friendly. We describe an environmentally compatible method (biosynthesis) of producing silver nanoparticles (Ag: NPs) with the capping component Artocarpus heterophyllus in this research work. Powder-X-ray crystallography (P-XRD), Fourier Transform Infrared (FT-IR), UV-visible (UV-Vis), Photoluminescence (PL), Field emission scanning electron microscopy (FE-SEM), and an antimicrobial test were all used to examine the synthesized samples. The P-XRD analysis revealed that the produced NPs have an FCC form with a typical particle size of 23 nm. FT-IR spectra further demonstrate the availability of the functional groups in the synthesized nanoparticles. The absorbance and transmittance spectra of the UV-Vis study have shown substantial transparency and less absorbance of the Ag: NPs in the entire visible region. The bandgap of the Ag: NPs was found to be 3.25 eV using the Tauc relation. In the PL study, an emission peak at 472 nm was found, suggesting the fluorescence emission of Ag: NPs. The FE-SEM micrographs provide confirmation of the surface-wide aggregate of nanostructural homogeneities. The FE-SEM micrographs illustrate that Ag: NPs are homogeneous aggregates of very small spheres. Variations in particle size and surface area-to-volume ratios of synthesized NPs have been proven to be responsible for the antibacterial activities. According to the antibacterial study, Ag: NPs restrain the development of both normal and harmful bacteria and so have the potential to be utilized for coating surgical equipment for aseptic operators in the healthcare industry., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

In this study, xCaO‧5Fe 2 O 3 ‧(95-x)Pb glasses and vitroceramics containing various concentrations of calcium ions (from 0 to 50 mol% CaO) were prepared using the spent anodic plate of a car battery. X-ray diffraction analysis revealed changes in the network structure as a function of CaO content. The intensities of the IR bands due to the sulfate and sulfite units were lowered, indicating a decrease in the sulfurization degree within the lead network. In the UV-vis spectra, the presence of electronic transitions of the Fe 3+ , Pb 2+ , and Fe 2+ ions were identified. The EPR spectra were characterized by resonance signals centered at about g ~ 2 and 4.3, corresponding to the trivalent iron ions. For the samples with 5 ≤ x ≤ 12, the signals decreased abruptly, suggesting a Fe 3+ →Fe 2+ interconversion and the formation of the Fe 3 O 4 crystalline phase. A considerable increase in the intensity of the signal centered around g ~ 2 was observed as the CaO concentration increased to 30% in the host matrix. Our results confirm that the higher CaO levels of 3 mol% are responsible for the increase in the radius of curvature of the semicircle arcs in the EIS plots and the decrease in their conductivity.

The aim of the study was to evaluate changes in the degree of C=C conversion (DC%), chemical structure, optical properties and roughness of one-shade composites before/after photoaging. Τhe one-shade materials tested were Charisma Topaz One (CHT), Clearfil Majesty ES-2 Universal (MES), Essentia Universal (ESU) and Omnichroma (OMN), with G-aenial Anterior (CNA) serving as control. Specimens (2 mm thickness) were prepared and tested for DC% and chemical structure (ATR-FTIR spectroscopy), optical properties (L*a*b*-ΔΕ, translucency parameter-TP, opalescence parameter-OP, contrast ratio-CR and total transmittance-TT by UV-Vis spectroscopy) and roughness (Sa, Sz, Sdr, Sds and Sc by optical profilometry) before and after photoaging (Xe-arc weatherometer). Significant differences were found in DC% between top-bottom surfaces (ESU, OMN before; ESU, CNA after). Photoaging improved DC%, reduced ester peaks implying photodegradation, reduced L* (CHT, OMN, CNA), a* (CHT, CNA), b* (OMN, CNA), TP (all, except for MES), OP (only MES), CR (only MES, but an increase in CNA) and TT (CHT, OMN). OMN, CNA and MES demonstrated ΔΕ > 3.3. Photoaging significantly increased all roughness parameters in all materials, except for MES (Sz, Sdr, Sc) and OMN (Sdr). Although listed in the same group, significant differences were found in one-shade composites before and after photoaging. Several products were strongly affected by photoaging, demonstrating evidence of photodegradation, an increased roughness and color changes exceeding the clinically acceptable levels.

A paramagnetic A 3 B-type Mn(III)-porphyrin was synthesized and characterized by physical-chemical methods (UV-Vis, FT-IR, 1 H-NMR spectroscopy). The obtained compound was tested as a sensitive material for the spectrophotometric and potentiometric detection of iodine species. Using UV-Vis spectroscopy, the triiodide anions could be detected with high precision in the concentration interval of 1.02 × 10 -5 to 2.3 × 10 -5 M, with an LOD of 9.44 × 10 -6 M. The PVC-based electrode using DOP as a plasticizer showed a sensitivity toward iodide in a wide concentration range of 1.0 × 10 -5 to 1.0 × 10 -1 M, with an LOD of 8.0 × 10 -6 M. Both methods are simple, low-cost, and efficient for the detection of iodine species in synthetic samples and pharmaceuticals.

The calcium ferrite nanoparticles were made by the sol-gel process. X-ray diffraction, a scanning electron microscope, and UV-vis spectroscopy were used to analyze the material. There is an orthorhombic phase in the space group Pnma . There were four techniques used to calculate the average crystallite size. Using ImageJ software, the particles were aggregated and their size was ascertained. Using energy-dispersive X-ray (EDX) analysis, the composition of the material was ascertained. 2.29 eV was determined to be the band gap. Vibrating test magnetometer (VSM) provided an explanation for the materials' magnetic property. A decreased band gap energy is responsible for the 90% degradation of malachite green dye at a concentration of 15 mg/L in 150 min, with a four-cycle reusability.

Nondispersive ultraviolet visible gas analyzer designs were evaluated for monitoring molybdenum-containing chloride and oxychloride precursor delivery during microelectronics vapor deposition processes. The performances of three analyzer designs, which differed only in the bandpass filter employed for wavelength selection, were compared for measuring the partial pressure of molybdenum pentachloride, molybdenum oxytetrachloride (MoOCl 4 ), and molybdenum dioxydichloride (MoO 2 Cl 2 ). The analyzer's optical response with a 369 nm center wavelength filter for molybdenum pentachloride was determined by measuring the molybdenum pentachloride absorbance as a function of vapor molar density. The calibrated analyzer was transferred to a process line on a deposition chamber and used to measure the molybdenum pentachloride partial pressure during delivery in a flowing carrier gas. The molybdenum pentachloride minimum detectable density was determined to be 1 × 10 -4 mol m -3 (0.35 Pa for a cell temperature of 145 °C), for data collected at 1 kHz and referenced to a 0.2 s duration background. The analyzer optical response for molybdenum pentachloride with the two other filters and the response for MoOCl 4 and MoO 2 Cl 2 with all three filters were simulated with a simple model. These data were used to evaluate the sensitivity and selectivity of analyzers incorporating the different filters to some likely combinations of analytes and interferents., Competing Interests: Declaration of Conflicting InterestsThe authors declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

In the United States, illicit fentanyl is often trafficked as blue tablets mimicking the legitimate M-30 oxycodone tablet produced by Mallinckrodt. The analysis of dyes extracted from seized fentanyl tablets could provide a useful tool for law enforcement to establish linkages between cases and could prove useful for attributing a seizure to a given trafficking organization. Fentanyl tablet seizures associated with a particular drug trafficking organization (DTO), either through investigative or intelligence information, were used as the sample set for this study. The blue dye from the tablets was isolated by solid phase extraction and then qualitatively and quantitatively analyzed via ultraviolet-visible spectroscopy. This research revealed that the illicit tableting facilities use a different dye than several known pharmaceutical companies. The concentration of dye in individual tablets within a seizure proved to be very minimal, and the small sample size made it difficult to draw linkages from case to case. Analysis of the dyes could not effectively differentiate between the drug trafficking organizations in the tested population due to each DTO using the same dye; however, it is important to note that the dye found was consistent between illicit tablets., (© 2024 American Academy of Forensic Sciences.)

First synthesized in 1868, alizarin became one of the first synthetic dyes and was widely used as a red dye in the textile industry, making it more affordable and readily available than the traditional red dyes derived from natural sources. Despite extensive both experimental and computational analyses on the electronic effects of substituents on the shape of the visible spectrum of alizarin and alizarin Red S, no previous systematic work has been undertaken with the aim to fine tune the dominant absorption region defining its color by introducing other electron-withdrawing or electron-donor groups. For such, we have performed a comprehensive study of electronic effects of substituents in position C 3 of alizarin by means of a time dependent DFT approach. These auxochromes attached to the chromophore are proven to alter both the wavelength and intensity of absorption. It is shown that the introduction of an electron-donor group in alizarin causes the transition bands to be significantly red-shifted whereas electron-withdrawing groups cause a minor blue-shifting., (© 2024 The Authors. ChemistryOpen published by Wiley-VCH GmbH.)

The photochemistry of Fe(III)-Iminodiacetic acid complex (Fe(III)-IDA) was studied under UVA and UV/Vis irradiation. The synthesis was realised via molar ratio method modified by reaction of IDA as ligand with Fe(III) as metal. The interaction of Fe(III) with IDA was characterised using Fourier-transform infrared (FTIR) and spectroscopy UV-visible. The results confirmed the stability of the complex at pH > 5; with constant of stability (Log β = 10.02) and stoichiometry Fe(III): IDA = 1:1. In addition, the redox potential was calculated at 521 mV, which is significantly lower than E° for the Fe(III)/Fe(II) couple. The photolysis of this complex in the presence of UVA light and UV/Vis light at different pHs was carried out. This photolysis was followed by several assay Fe(II) and • OH. The results show that the Fe(III)-IDA complex present a photo-reactivities under either light source and the phenomenon is faster when the UV/Vis was used. The initial conversion rate (r 0 ) decreased with increasing of initial pH. The formation of hydroxyl radicals via the Fenton reaction was improved at pH = 2.12 for both irradiation sources used. Reduction of total organic carbon was also studied using the total organic carbon (TOC). The feasibility of amino iron complexes to improve the Fenton process under irradiation was confirmed. Additionally, our research also evidenced the optimal conditions for the formation of hydroxyl radicals; which are the key factor in remove pharmaceuticals pollutants in aqueous media. Based on the results obtained, the Fe(III)-IDA complex could be efficiently photolysis under UV/Vis light.

The objective of this investigation is to learn more about the structural, electrical, spectroscopic, and physiochemical characteristics of biologically active cyano-4'-hydroxybiphenyl (CHBP). The title molecule's optimized conformational analysis was computed using the DFT/B3LYP/6-311++G (d, p) level of theory. The observed wavenumbers were compared with theoretical FT-IR and FT-Raman spectra. 1 H and 13 C NMR experimental spectra in CDCl 3 solution (solvent phase) were recorded and the chemical shift was calculated. NBO analysis was used to examine the transfer of charge as well as the intermolecular and intramolecular bonding of orbitals. The TD-DFT (time-dependent DFT) approach was used to estimate theoretical values for both the gas and solvent (ethanol) in the corresponding transitional research, which was conducted using UV-Vis's spectra. Energy gap (Eg = 0.26764 eV) implies that the strong potential for charge transfer, and the stability of the CHBP compound. CHBP compound's has bioactive nature, its drug-likeness and biological properties were evaluated. The predicted topological polar surface area of 44.02 \AA 2 for the molecule falls within the permissible range of < 140 \AA 2 . Based on the docking results, the most stable docking score value is -6.84 kcal/mol. In that interaction, MET 165 affects both phenyl rings in a pi-sulphur fashion and a single bond hydrogen with protein moieties GLN 192. This suggests that the pi-alkyl in PRO 168 is a hydroxyl substitutional ring. Our findings demonstrate the CHBP compound is a good inhibitor against the SAR COVID-19 viral protein., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

This study investigates four phenothiazinium dyes including methylene blue (MB) and three analogues containing auxochrome variation 2-4 as oxygen colorimetric indicators prepared by their incorporation into two types of oxygen permeable materials containing: a) polyvinyl alcohol substrate with additional TiO 2 photocatalysts (PhOxIn), and b) carboxymethylcellulose polymer matrix containing glucose and KOH (ChOxIn). In vacuum packages where volumetric concentrations of oxygen were below 0.01 %, the leuco forms of the tested phenothiazinum dyes were readily oxidised, initiating the colour turn from white to blue. The redox processes involved were explored by experimental electron paramagnetic resonance EPR and UV-vis spectroscopic methods and further supported by theoretical quantum chemistry. The EPR experiments showed that the chemical oxidation of the leuco-form of the phenothiazinium dyes 1-4 produced transient aminyl radical species with the single electron mainly located at the nitrogen atom of the heterocyclic core. The formation of these transient aminyl species was also perceived by UV-vis spectroscopy, their absorption maxima situated in the 552-592 nm range being also supported by TD-DFT theoretical calculations., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Author(s). Published by Elsevier B.V. All rights reserved.)

Recombinant adeno-associated virus (rAAV)-based gene therapies are expanding in their application. Despite progress in manufacturing, current analytical methods for product quantification and characterization remain largely unchanged. Although critical for product and process development, in-process testing, and batch release, current analytical methods are labor-intensive, costly, and hampered by extended turnaround times and low throughput. The field requires more efficient, cost-effective analytical techniques capable of handling large sample quantities to accelerate product and process development. Here, we evaluated Stunner from Unchained Labs for quantifying and characterizing rAAVs and compared it with established analytical methods. Stunner is a combinatorial analytic technology platform that interpolates ultraviolet-visible (UV-Vis) absorption with static and dynamic light scattering (SLS/DLS) analysis to determine capsid and genomic titer, empty and full capsid ratio, and assess vector size and polydispersity. The platform offers empirical measurements with minimal sample requirements. Upon testing hundreds of rAAV vectors, comprising various serotypes and transgenes, the data show a strong correlation with established analytical methods and exhibit high reproducibility and repeatability. Some analyses can be applied to in-process samples from different purification stages and processes, fulfilling the demand for rapid, high-throughput analysis during development. In sum, the pipeline presented streamlines small- and large-batch analytics., Competing Interests: B.L.D. serves an advisory role and/or receives sponsored research support for her laboratory from Roche, Resilience, and Latus Bio. R.J.-G. and K.L. are employees of Unchained Labs. J.C.M.v.d.L. serves as consultant and/or scientific advisor for 4BIO Capital, Avantor, Vibalogics, and Vyriad., (© 2024 The Authors.)

A novel mononuclear palladium complex, [Pd(dach)(SSA)], where dach and SSA are diaminocyclohexane and sulfosalicylic acid ligands, respectively, has been synthesized and identified utilizing analytical and spectral methods. DFT calculations, namely geometry optimization, MEP, HOMO-LUMO and NBO analysis, have been conducted at B3LYP level by aug-ccpVTZ-PP and 6-311G(d, p) basis sets. NBO and HOMO-LUMO analysis exhibited that the palladium compound is stable. MEP showed the potential sites of molecule for the interaction. By employing MTT assay, the cytotoxicity activity of the aforesaid compound was examined on K562 cell line, which revealed a proper activity compared to cisplatin. To ascertain the lipophilicity of the newly made compound, the partition coefficient measurement was accomplished, which follows the order of cisplatin < Pd(II) complex. Next, investigation of binding properties of the studied compound with DNA of calf thymus and BSA were done by spectroscopic (CD, fluorescence emission and electronic adsorption) and non-spectroscopic (viscosity measurements, DNA gel electrophoresis, molecular docking and molecular dynamics simulation) methods. The outcomes of CD and UV-Vis spectroscopy demonstrated that the title compound refolded the protein via increasing the alpha helix percentage. The data obtained from UV-Vis studies indicated the non-intercalative mutual action between Pd(II) complex with DNA. It also revealed that the K app magnitude of CT-DNA (7.43 × 10 4 M - 1 ) is higher than the BSA (5.17 × 10 3 M - 1 ), and L 1/2 (midpoint of transition) of CT-DNA (5 µM) is lower than the BSA (5.7 µM), indicating that the complex has a greater binding affinity to CT-DNA than BSA. Fluorescence quenching mechanism of the two biomolecules by the metal complex is static and the calculated thermodynamic parameters (ΔS° < 0 and ΔH° < 0) suggested the hydrogen bonding and/ or van der Waals forces with DNA and BSA. Further, molecular docking indicated that the studied compound fits into the groove of DNA and the site I of BSA. The stability of metal compound-DNA/-BSA in the presence of H 2 O solvent and over the time were validated via molecular dynamics simulation., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Pedalium Murex leaf extract was used in this study to create Nickel-doped Cerium oxide (Ni-CeO 2 ) nanoparticles at 3 mol% and 5 mol% molar concentrations. The biosynthesized process was applied for the fabrication of Ni-CeO 2 NPs. The X-ray diffraction method was used to identify their crystal structure. The XRD measurements showed that the Ni-CeO 2 NPs crystallized into the face-centred cubic system. Fourier transform infrared spectral study was applied to explore the molecular vibrations and chemical bonding. The surface texture and chemical ingredients of Ni-CeO 2 NPs were studied using field-emission scanning electron microscopy and energy-dispersive X-ray analysis. The EDX mapping spectra illustrate the uniform dispersal of Ce, Ni, and O atoms over the sample's surface. X-ray photoelectron spectroscopy (XPS) was conducted to confirm the chemical state of the Ni-CeO 2 NPs. UV-Vis spectrum study was performed to ascertain the photon absorption, bandgap, and Urbach edge of Ni-CeO 2 NPs. Photoluminescence (PL) research has been used to study the light-emitting characteristic of Ni-CeO 2 NPs. The emissive intensity transition corresponding to Ni-CeO 2 NPs was found to increase with the dopant level. The CIE 1931 chromaticity map was plotted to find the aptness of the samples for optical uses. The antifungal ability of Ni-CeO 2 NPs was evaluated against the fungi candida albicans and candida krusein with the agar well-diffusion process. The fungicidal activity of the 3 mol% Ni doped CeO 2 nanoparticles has shown a maximum zone of inhibition. The experimental findings illustrate the utility of Ni-CeO 2 NPs for optical and antifungal applications., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Heavy metal pollution has always been a great threat to human health and safety. Compared with other heavy metals, although zirconium ion (Zr(IV)) is equally harmful, due to the lack of research on Zr(IV) in the biological systems and environment, its detection does not seem to have received the attention it deserves. Herein, a rapid visual dual-mode detection (colorimetric and chrominance method) of Zr(IV) based on L-histidine functionalized gold nanoparticles (HIS-AuNPs) has been reported. AuNPs and HIS-AuNPs before and after adding Zr(IV) were characterized by UV-Vis, TEM, DLS, Zeta potential, EDS and FT-IR, etc. These results showed that L-histidine was successfully modified on the surface of AuNPs by forming a stable Au-N bond, and its modification had little effect on the dispersion degree of AuNPs. After the addition of Zr(IV), interaction of this metal ion with the imidazolyl group on L-histidine can obviously cause the aggregation of HIS-AuNPs within 12 min, and the dispersion state and particle size of HIS-AuNPs can be significantly changed. These two detection modes were established by means of absorbance and color change of solution, and being used in addition and recovery experiments of Zr(IV) in natural water. Under the optimal conditions, these two modes exhibited good linearity within 15-70 and 20-100 μmol L -1 , and limit of detection of 2.62 and 6.25 μmol L -1 . The proposed method was highly sensitive and selective, which provided a new convenient way to realize the detection of Zr(IV)., (© 2024. The Author(s), under exclusive licence to The Japan Society for Analytical Chemistry.)

To solve environmental-related issues (wastewater remediation, energy conservation and air purification) caused by rapid urbanization and industrialization, synthesis of novel and modified nanostructured photocatalyst has received increasing attention in recent years. We herein report the facile synthesis of in situ nitrogen-doped chemically anchored TiO 2 with graphene through sol-gel method. The structural analysis using X-ray diffraction showed that the crystalline nitrogen-doped graphene-titanium dioxide (N-GT) nanocomposite is mainly composed of anatase with minor brookite phase. Raman spectroscopy revealed the graphene characteristic band presence at low intensity level in addition to the main bands of anatase TiO 2 . X-ray photoelectron spectroscopy analysis disclosed the chemical bonding of TiO 2 with graphene via Ti-O-C linkage, also the substitution of nitrogen dopant in both TiO 2 lattice and into the skeleton of graphene nanoflakes. UV-Vis absorption spectroscopy analysis established that the modified material can efficiently absorb the longer wavelength range photons due to its narrowed band gap. The N 0.06 -GT material showed the highest degradation efficiency over methylene blue (MB, ∼98%) under UV and sulfamethoxazole (SMX, ∼ 90.0%) under visible light irradiation. The increased activity of the composite is credited to the synergistic effect of high surface area via greater adsorption capacity, narrowed band gap via increased photon absorption, and reduced e - /h + recombination via good electron acceptability of graphene nanoflakes and defect sites (Ti 3+ and oxygen vacancy (V o )). The ROS experiments further depict that primarily hydroxyl radicals (OH • ) and superoxide anions (O 2 •- ) are responsible for the pollutant degradation in the process redox reactions. In summary, our findings specify new insight into the fabrication of this new material whose efficiency can be further tested in applications like H 2 production, CO 2 conversion to value-added products, and in energy conservation and storage., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The identification and quantification of caffeine is a common need in the food and pharmaceutical industries and lately also in the field of environmental science. For that purpose, Raman spectroscopy has been used as an analytical technique, but the interpretation of the spectra requires reliable and accurate computational protocols, especially as regards the Resonance Raman (RR) variant. Herein, caffeine solutions are sampled using Molecular Dynamics simulations. Upon quantification of the strength of the non-covalent intermolecular interactions such as hydrogen bonding between caffeine and water, UV-Vis, Raman, and RR spectra are computed. The results provide general insights into the hydrogen bonding role in mediating the Raman spectral signals of caffeine in aqueous solution. Also, by analyzing the dependence of RR enhancement on the absorption spectrum of caffeine, it is proposed that the sensitivity of the RR technique could be exploited at excitation wavelengths moderately far from 266 nm, yet achieving very low detection limits in the quantification caffeine content.

High performance liquid chromatography coupled with post-column derivatization is used for increasing the sensitivity and selectivity of the desirable analytes after the chromatographic separation. The transformation of the analytes can be conducted through the addition of a suitable reagent in the eluted stream or the ultraviolet irradiation of the eluted analytes, forming detectable derivatives for ultraviolet or fluorescence detectors. This review focuses on the developed methods using high performance liquid chromatography coupled with post-column derivatization for the determination of substances in food samples during the last two decades. The significance of the determination of each analyte in foods and the existing guidelines in each case are discussed. Preparation of the samples and the analytical methods are commented. For each analyte, official methods and commercially available systems and reagents are mentioned, as well., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Activation of SBIZrMe 2 or SBIZrMeCl and a sheet model for an active component of hydrolytic MAO, (MeAlO) 16 (Me 3 Al) 6 , (16,6) has been studied by DFT. Contact ion-pair formation occurs through the intermediacy of SBIZrMe(Cl) or SBIZrMe 2 reacting with sheet 16,6 to furnish SBIZrMe-μ-X(MeAlO) 16 (Me 3 Al) 6 (2, X=Me, Cl). Contact ion-pairs 2 would be in equilibrium with heterodinuclear catalyst precursors [SBIZrMe 2 AlMe 2 ][(MeAlO) 16 (Me 3 Al) 6 X] (3 (X=Me, Cl) through reversible binding of Me 3 Al at higher Al : Zr ratios. Calculations show that formation of ion-pairs 3 from contact ion-pairs 2 is more favourable for the SBIZr compared with the parent Cp 2 Zr complexes. TD-DFT calculations were conducted on relevant SBIZr complexes to relate the results to earlier spectroscopic studies of catalyst activation using UV-Vis spectroscopy. Finally, propene insertion into ion-pairs 2, SBIZrMe-μ-MeB(C 6 F 5 ) 3 (6) and [SBIZrMe][B(C 6 F 5 ) 4 ] (7) was studied at M06-2X/TZVP level of theory. These studies suggest that contact ion-pairs 2 are significantly less reactive towards insertion than 6 or 7, in disagreement with experiment., (© 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.)

Spectroscopic studies (FT-IR, Raman, 1 H, and 13 C NMR, UV-VIS) of caffeic acid (CFA) and its conjugates, i.e., caftaric acid (CTA), cichoric acid (CA), and cynarin (CY), were carried out. The antioxidant activity of these compounds was determined by a superoxide dismutase (SOD) activity assay and the hydroxyl radical (HO • ) inhibition assay. The cytotoxicity of these compounds was performed on DLD-1 cell lines. The molecules were theoretically modeled using the B3LYP-6-311++G(d,p) method. Aromaticity indexes (HOMA, I6, BAC, Aj), HOMO and LUMO orbital energies and reactivity descriptors, NBO electron charge distribution, EPS electrostatic potential maps, and theoretical IR and NMR spectra were calculated for the optimized model systems. The structural features of these compounds were discussed in terms of their biological activities., Competing Interests: The authors declare no conflicts of interest.

Context: Xanthates are organic compounds of great interest in coordination chemistry due to their different basic sites, which allow them to form complexes with different coordination modes and geometries. These compounds are relevant in the environment and act as heavy metal collectors in aqueous environments. In this theoretical-experimental work, electronic spectroscopy studies of n-propyl xanthate complexes with group 12 metals were performed. This study verified structural differences in these systems, depending on the environment in which they are inserted. In addition, structural differences were observed when the solid was changed to an n-hexane solution. Thus, it was observed that the complexes assume a mononuclear structure in solution, while they present a polymeric form in the solid phase. The electronic spectra obtained through TD-DFT calculations were compared to those of the previously synthesized complexes. In the final theoretical analysis, the main orbitals involved in these transitions were assigned using population analysis calculations. The synthesis of the complexes was confirmed through infrared (MID and FAR), UV‒Vis, Raman, and NMR- 1 H spectroscopic analyses., Methods: The structures of the mononuclear and polymeric complexes were optimized in vacuum and n-hexane. Under vacuum, DFT levels M06L/6-311 + + G** + LANL2TZ and M06L/def2-TZVP were used for the mononuclear complexes, and M06L/LANL2DZ + LANL2 were used for the polymer complexes. For the calculations of the mononuclear complexes in n-hexane, the same level of theory was used for the solid state. TD-DFT calculations for 300 excited states were performed with the same levels of theory and used the optimized structures of the complexes. Furthermore, population analysis was carried out on all the systems studied. Gaussian 09 software was used for the structure optimization, TD-DFT, and population analysis calculations. GaussSum software was used to evaluate the molecular orbitals and electronic spectra., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

A great deal of effort has been put into developing a novel and cost-effective molecular probe for selective and sensitive recognition of trace amounts of water in organic solvents due to their tremendous advantages in industrial, pharmaceutical, and laboratory-scale chemistry. Herein, a cost-effective chemosensor L has been designed and studied for the detection of trace amounts of water. The addition of water to the DMSO solution of L exhibited an enhancement of fluorescence emission at 460 nm along with a color change from green to colorless. The spectral and color changes occurred due to the self-aggregation of L. The interaction between water and L was performed by dynamic light scattering (DLS), scanning electron microscope (SEM) and finally complemented by quantum mechanical calculation. The detection limit was found to be 0.0093 wt% in DMSO. The L also exhibits a fast visual response and is effectively applied to detect trace amounts of moisture in various food materials (salt, sugar, wheat and honey) and building materials (cement, fly ash, limestone and sand)., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms 1 H, carbon 13 C and boron 11 B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde. Furthermore, this study considers the change in its electronic and spectroscopic properties of this particular ester, when its boron atom is coordinated with a fluoride anion. The calculations were carried out using the LSDA and B3LYP functionals in Gaussian-16, and PBE in CASTEP. The results show that the B3LYP functional gives the best approximation to the experimental data. The formation of a coordinated covalent B-F bond highlights the remarkable sensitivity of the NMR chemical shifts of carbon, oxygen, and boron atoms and their surroundings. Furthermore, this bond also highlights the changes in the electron transitions bands n → π * and π → π * during the absorption and emission of a photon in the UV-vis, and in the stretching bands of the C=C bonds, and bending of BO 2 in the infrared spectrum. This study not only contributes to the understanding of the properties of boronate esters but also provides important information on the interactions and responses optoelectronic of the compound when is bonded to a fluorine atom.

An anthraquinone based derivative ( AQ ) has been designed and synthesized to find its applications for the interactions with calf thymus DNA (ctDNA) involving various spectroscopic techniques, thermodynamic and computational approaches. The UV-vis studies pointed to interaction of AQ with ctDNA via groove binding mode, which has been further supported well by the ionic strength studies, viscosity measurement, circular dichroism and melting temperature (T m ) curves. These findings have been further validated by dye-displacement assay and molecular docking studies. The analysis of thermodynamic parameters supports that the AQ- ctDNA binding is entropy favoured and enthalpy disfavoured and main acting binding interaction is hydrophobic interaction. The outcomes of the molecular modelling suggested that AQ might have entered the A-T abundant area of the ctDNA.Communicated by Ramaswamy H. Sarma.

Organic semiconductors find widespread applications in the realm of organic light-emitting diodes (OLEDs) as well as organic photovoltaic cells. In the domain of OLED devices, it is plausible for nano-based Mg metal complexes to play a role as electron and hole-transport layers. In the present investigation, we synthesized 2(2-methyl 8-hydroxyquinoline) magnesium [Mg(mq) 2 ] nanorods through the employment of the precipitation method, using 2-methyl 8- hydroxyquinoline and magnesium acetate. We employed various techniques to characterize the Mg(mq) 2 nanorods, including powder XRD, FTIR spectroscopy, SEM, EDX, UV-Vis, and PL spectroscopy studies. The structural aspects of Mg(mq) 2 were ascertained through P-XRD analysis. The elemental composition of Mg(mq) 2 and its surface texture were established via EDX and HR-SEM analyses. FTIR spectroscopy confirmed the existence of functional groups within the sample. UV-Vis spectroscopy was utilized to evaluate the optical absorbance, bandgap, and Urbach energy of Mg(mq) 2 . The luminescence properties of the Mg(mq) 2 nanorods were determined from the photoluminescence study. The characterization results were compared with the Zn(mq) 2 nano samples. The experimental results presented herein serve to demonstrate the practicality of employing Mg(mq) 2 nanorods in OLED devices., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Amyloid beta (Aβ) peptides and copper (Cu) ions are each involved in critical biological processes including antimicrobial activity, regulation of synaptic function, angiogenesis, and others. Aβ binds to Cu and may play a role in Cu trafficking. Aβ peptides exist in isoforms that vary at their C-and N-termini; variation at the N-terminal sequence affects Cu binding affinity, structure, and redox activity by providing different sets of coordinating groups to the metal ion. Several N-terminal isoforms have been detected in human brain tissues including Aβ 1-40/42 , Aβ 3-42 , pEAβ 3-42 , Aβ 4-42 , Aβ 11-40 and pEAβ 11-40 (where pE denotes an N-terminal pyroglutamic acid). Several previous works have individually investigated the affinity and structure of Cu(I) bound to some of these isoforms' metal binding domains. However, the disparately reported values are apparent constants collected under different sets of conditions, and thus an integrated comparison cannot be made. The work presented here provides the Cu(I) coordination structure and binding affinities of these six biologically relevant Aβ isoforms determined in parallel using model peptides of the Aβ metal binding domains (Aβ 1-16 , Aβ 3-16 , pEAβ 3-16 , Aβ 4-16 , Aβ 11-16 and pEAβ 11-16 ). The binding affinities of Cu(I)-Aβ complexes were measured using solution competition with ferrozine (Fz) and bicinchoninic acid (BCA), two colorimetric Cu(I) indicators in common use. The Cu(I) coordination structures were characterized by X-ray absorption spectroscopy. The data presented here facilitate comparison of the isoforms' Cu-binding interactions and contribute to our understanding of the role of Aβ peptides as copper chelators in healthy and diseased brains., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024. Published by Elsevier Inc.)

Monitoring antibiotic retention in human body fluids after treatment and controlling heavy metal content in water are important requirements for a healthy society. Therefore, the approach proposed in this study is based on developing new optical sensors using porphyrin or its bifunctional hybrid materials made with AuNPs to accomplish the accurate detection of chloramphenicol and cobalt. To produce the new optical chloramphenicol sensors, 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine (TBAP) was used, both alone in an acid medium and as a hybrid material with AuNPs in a water-DMSO acidified environment. The same hybrid material in the unchanged water-DMSO medium was the sensing material used for Co 2+ monitoring. The best results of the hybrid materials were explained by the synergistic effects between the TBAP azaporphyrin and AuNPs. Chloramphenicol was accurately detected in the range of concentrations between 3.58 × 10 -6 M and 3.37 × 10 -5 M, and the same hybrid material quantified Co 2+ in the concentration range of 8.92 × 10 -5 M-1.77 × 10 -4 M. In addition, we proved that AuNPs can be used for the detection of azaporphyrin (from 2.66 × 10 -5 M to 3.29 × 10 -4 M), making them a useful tool to monitor porphyrin retention after cancer imaging procedures or in porphyria disease. In conclusion, we harnessed the multifunctionality of this azaporphyrin and of its newly obtained AuNP plasmonic hybrids to detect chloramphenicol and Co 2+ quickly, simply, and with high precision.

Gold nanoparticles (AuNPs) exhibit improved optical and spectral properties compared to bulk materials, making them suitable for the detection of DNA, RNA, antigens, and antibodies. Here, we describe a simple, selective, and rapid non-cross linking detection assay, using approx. 35 nm spherical Au nanoprobes, for a common mutation occurring in exon 19 of the epidermal growth factor receptor (EGFR), associated with non-small-cell lung cancer cells. AuNPs were synthesized based on the seed-mediated growth method and functionalized with a specific 16 bp thiolated oligonucleotide using a pH-assisted method. Both AuNPs and Au nanoprobes proved to be highly stable and monodisperse through ultraviolet-visible spectrophotometry, dynamic light scattering (DLS), and electrophoretic light scattering (ELS). Our results indicate a detection limit of 1.5 µg mL -1 using a 0.15 nmol dm -3 Au nanoprobe concentration. In conclusion, this work presents an effective possibility for a straightforward, fast, and inexpensive alternative for the detection of DNA sequences related to lung cancer, leading to a potential platform for early diagnosis of lung cancer patients.

Community wastewater management systems (CWMS) are small-scale wastewater treatment systems typically in regional and rural areas with less sophisticated treatment processes and often managed by local governments or communities. Research and industrial applications have demonstrated that online UV-Vis sensors have great potential for improving wastewater monitoring and treatment processes. Existing studies on the development of surrogate parameters with models from spectral data for wastewater were largely limited to lab-based. In contrast, industrial applications of these sensors have primarily targeted large wastewater treatment plants (WWTPs), leaving a gap in research for small-scale WWTPs. This paper demonstrates the suitability of using a field-based online UV-Vis sensor combined with advanced data analytics for CWMSs as an early warning for process upset to support sustainable operations. An industry case study is provided to demonstrate the development of surrogate monitoring parameters for total suspended solids (TSSs) and chemical oxygen demand (COD) using the UV-Vis spectral data from an online UV-Vis sensor. Absorbances at a wavelength of 625 nm (UV 625 ) and absorbances at a wavelength of 265 nm (UV 265 ) were identified as surrogate parameters to measure TSSs and COD, respectively. This study contributes to the improvement of WWTP performance with a continuous monitoring system by developing a process monitoring framework and optimization strategy.

In this work, we investigate how the structural and optical characteristics of ZrO 2 and Na 2 ZrO 3 are influenced by Sm 3+ ion doping. Urea-assisted combustion approach is employed by varying the molar concentration of Sm 3+ ions in both the host lattices. XRD pattern revealed the monoclinic crystal system for both samples. XPS investigation has been examined to acquire the chemical information of the samples. FESEM is used to identify the morphology of the samples. The optimum molar concentrations of Sm 3+ doped ZrO 2 and Na 2 ZrO 3 phosphors, as per photoluminescence (PL) findings, are 1.5 mol% and 2 mol%, respectively. CIE coordinates of ZrO 2 :Sm 3+ and Na 2 ZrO 3 :Sm 3+ are found to be (x = 0.59, y = 0.41) and (x = 0.61, y = 0.39) that corresponds to the amber region of color gamut. The optical bandgap for the synthesized samples is estimated using the UV-Vis diffuse reflectance spectra and the obtained values for the optimal concentration of dopant (Sm 3+ ) in the ZrO 2 and Na 2 ZrO 3 samples are 4.61 and 4.94 eV, respectively. The findings of the study reveal that the synthesized phosphors may be utilized as warm light phosphors and be a promising candidate for amber light-emitting diodes (LEDs)., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

The ethanol dehydration process is studied regarding protonic and Ag-loaded chabazite zeolite in advanced FT-IR and UV-vis operando spectroscopic studies with simultaneous mass spectroscopy and gas chromatography analyses of products. The spectroscopic investigation provides information on the species formed on the surface of catalysts, while mass spectrometry and gas chromatography methods identify the desorbed products. These studies are also supported by spectroscopic, chromatographic, and thermogravimetric analyses of coke species formed over the catalyst's surface during ethanol conversion. The Ag-chabazite catalyst shows higher selectivity for ethylene and propylene; the slower formation of coke species; and, thus, a longer lifetime.

A new methyl-dinitro-phenylhydrazinyl-pyridine derivative [2-methyl-3,5-dinitro-6-(2-phenylhydrazinyl)pyridine] was synthesised and characterised by means of structural and spectroscopic measurements. The X-ray diffraction studies revealed that the compound crystallises in the centrosymmetric monoclinic space group P2 1 /n, with two symmetry-independent molecules in the asymmetric unit with Z = 8. Hydrazo bridge C-NH-NH-C links two fragments composed of phenyl ring and pyridine unit substituted with methyl and nitro groups. Such a structure was confirmed by 1 H and 13 C NMR studies as well as IR, Raman, UV-Vis, and emission spectra. The results were analysed using the quantum-chemical DFT calculations. The paper reports the vibrational characteristics and discusses dynamical properties of this moiety. The full set of the normal modes typical of the hydrazo bridge was identified and assigned to respective IR and Raman bands. The results of structural and spectroscopic studies were used to find the dependence between the conformation of the θ-NH-NH-ϕ system and its optic properties. The experimental UV-Vis and emission spectra were discussed in terms of the calculated singlet and triplet states that allowed assigning the unique spectral pattern originating from the electrons of the hydrazo-bridge system., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

This study applied ultraviolet/peroxymonosulfate (UV/PMS) and UV/hydrogen peroxide (UV/H 2 O 2 ) processes to the advanced treatment of membrane bioreactor (MBR) effluent. The degradation efficiency of refractory organic matter and the reaction mechanisms of the two processes were systematically investigated. The results showed that the degradation efficiency of the UV/PMS processes was significantly lower than that of the UV/H 2 O 2 process when the PMS concentration was significantly lower than the H 2 O 2 concentration, e.g. the UV 254 removals under optimal conditions were 72.92% and 82.21%, respectively. Additionally, the UV/PMS process could operate over a broader pH range. The degradation efficiency of the UV/PMS process was slightly increased by HCO 3 - and Cl - due to the activation of PMS, while in the UV/H 2 O 2 process, HCO 3 - and Cl - depressed the degradation efficiency by competing with organic matter to react with reactive oxygen species (ROS). After the two processes, the aromaticity, humification, condensation degree, and molecular weight of refractory organic matter in the MBR effluent were considerably decreased. Fulvic- (HA) and humic-like substances (FA) were greatly degraded by the two processes. The UV/PMS had a superior degradation efficiency for macromolecular HA in the early stage of the reaction, and the UV/H 2 O 2 could degrade HA to protein-like substances in the latter stage of the reaction. These differences between the two processes could be attributed to the dominance of different ROS, with SO 4 •- and HO • dominating in the UV/PMS, and HO • dominating in the UV/H 2 O 2 . The results of this study provide theoretical support for the application of MBR effluent treatment. Highlights Comparison on the MBR effluent treatment of UV/PMS and UV/H 2 O 2 is studied.UV/PMS process can better destroy humic-like substances in the early reaction stage.Humic-like substances are transformed into protein-like compounds in UV/H 2 O 2 process.UV/PMS and UV/PMS performs differently due to their different dominant ROS.

In the literature, the chemical composition of Rhododendron tomentosum is mainly represented by the study of isoprenoid compounds of essential oil. In contrast, the study of the content of flavonoids will contribute to the expansion of pharmacological action and the use of the medicinal plant for medical purposes. The paper deals with the technology of extracts from Rh. tomentosum shoots using ethanol of various concentrations and purified water as an extractant. Extracts from Rh. tomentosum were obtained by a modified method that combined the effects of ultrasound and temperature to maximize the extraction of biologically active substances from the raw material. Using the method of high-performance thin-layer chromatography in a system with solvents ethyl acetate/formic acid/water (15:1:1), the following substances have been separated and identified in all the extracts obtained: rutin, hyperoside, quercetin, and chlorogenic acid. The total polyphenol content (TPC) and total flavonoid content (TFC) were estimated using spectrophotometric methods involving the Folin-Ciocalteu (F-C) reagent and the complexation reaction with aluminum chloride, respectively. A correlation analysis was conducted between antioxidant activity and the polyphenolic substance content. Following the DPPH assay, regression analysis shows that phenolic compounds contribute to about 80% ( r 2 = 0.8028, p < 0.05) of radical scavenging properties in the extract of Rh. tomentosum . The extract of Rh. tomentosum obtained by ethanol 30% inhibits the growth of test cultures of microorganisms in 1:1 and 1:2 dilutions of the clinical strains #211 Staphylococcus aureus and #222 Enterococcus spp. and the reference strain Pseudomonas aeruginosa ATCC 10145.

Nanocomposites based on silver nanoparticles and chitosan present important advantages for medical applications, showing over time their role in antibacterial evaluation. This work presents the comparative study of two chemical synthesis procedures of nanocomposites, based on trisodium citrate dihydrate and sodium hydroxide, using various chitosan concentrations for a complex investigation. The nanocomposites were characterized by AFM and DLS regarding their dimensions, while FT-IR and UV-VIS spectrometry were used for the optical properties and to reveal the binding of silver nanoparticles with chitosan. Their antibacterial effect was determined using a disk diffusion method on two bacteria strains, E. coli and S. aureus . The results indicate that, when using both methods, the nanocomposites obtained were below 100 nm, yet the antibacterial effect proved to be stronger for the nanocomposites obtained using sodium hydroxide. Furthermore, the antibacterial effect can be related to the nanocomposites' sizes, since the smallest dimension nanocomposites exhibited the best bacterial growth inhibition on both bacteria strains we tested and for both types of silver nanocomposites.

Biogenic amines (BAs) are biologically active nitrogen-containing compounds formed during the food spoilage process and are often related as key markers of food quality, safety, and freshness. Because their presence in foods at high levels can cause significant health problems, researchers have been focused on developing novel strategies and methods for early detection and capture of these analytes. Herein, water-soluble sulfonated calix[ n ]arene macrocycles (SC4, SC6, and SC8) and a pH-sensitive dye (4'-hydroxy-10-methylpyranoflavylium) were investigated as host-guest systems for BA sensing. The hosts were able to bind the flavylium cation of the dye with association constants of 10 3 to 10 4 M -1 . The dye complexation also allowed tuning its p K a from 6.72 (free) toward high values: 7.68 (SC4), 7.79 (SC6), and 8.45 (SC8). These data were crucial to optimize the host-guest complexes as optical sensing systems for putrescine/tyramine (pH 7.2-7.6), yielding a colorimetric redshift from yellow to red. The BA sensing was also demonstrated by fluorescence quenching for the calix[ n ]arene/dye complexes and fluorescence recovery after the addition of BAs. 1 H NMR spectroscopy was used to demonstrate the interaction mode, confirming an encapsulation-driven mechanism. Overall, these host-guest systems demonstrated great potential for the detection of BAs, one of the main key markers of food spoilage.

The nature of the blue color in the iodine-starch reaction (or, in most cases, iodine-iodide-starch reaction, i.e., I 2 as well as I - are typically present) has for decades elicited debate. The intensity of the color suggests a clear charge-transfer nature of the band at ~600 nm, and there is consensus regarding the fact that the hydrophobic interior of the amylose helix is the location where iodine binds. Three types of possible sources of charge transfer have been proposed: (1) chains of neutral I 2 molecules, (2) chains of poly-iodine anions (complicated by the complex speciation of the I 2 -I - mixture), or (3) mixtures of I 2 molecules and iodide or polyiodide anions. An extended literature review of the topic is provided here. According to the most recent data, the best candidate for the "blue complex" is an I 2 -I 5 - -I 2 unit, which is expected to occur in a repetitive manner inside the amylose helix.

The present study focuses on correlations between three parameters: (1) graphite particle size, (2) the ratio of graphite to oxidizing agent (KMnO 4 ), and (3) the ratio of graphite to acid (H 2 SO 4 and H 3 PO 4 ), with the reaction yield, structure, and properties of graphene oxide (GO). The correlations are a challenge, as these three parameters can hardly be separated from each other due to the variations in the viscosity of the system. The larger the graphite particles, the higher the viscosity of GO. Decreasing the ratio of graphite to KMnO 4 from 1:4 to 1:6 generally leads to a higher degree of oxidation and a higher reaction yield. However, the differences are very small. Increasing the graphite-to-acid-volume ratio from 1 g/60 mL to 1 g/80 mL, except for the smallest particles, reduced the degree of oxidation and slightly reduced the reaction yield. However, the reaction yield mainly depends on the extent of purification of GO by water, not on the reaction conditions. The large differences in the thermal decomposition of GO are mainly due to the bulk particle size and less to other parameters.

Nanotechnology can offer a series of new "green" and eco-friendly methods for developing different types of nanoparticles, among which the development of nanomaterials using plant extracts (phytosynthesis) represents one of the most promising areas of research. This present study details the use of lavender flowers ( Lavandula angustifolia Mill., well-known for their use in homeopathic applications) for the biosynthesis of silver nanoparticles with enhanced antioxidant and antibacterial properties. Several qualitative and quantitative assays were carried out in order to offer an image of the extracts' composition (the recorded total phenolics content varied between 21.0 to 40.9 mg GAE (gallic acid equivalents)/g dry weight (d.w.), while the total flavonoids content ranged between 3.57 and 16.8 mg CE (catechin equivalents)/g d.w.), alongside modern analytical methods (such as gas chromatography-mass spectrometry-GC-MS, quantifying 12 phytoconstituents present in the extracts). The formation of silver nanoparticles (AgNPs) using lavender extract was studied by UV-Vis spectroscopy, Fourier-transform infrared spectrometry (FTIR), scanning electron microscopy (SEM), X-ray diffraction (XRD), and dynamic light scattering (DLS)/zeta potential, with the selected nanoparticles having crystallite sizes of approx. 14.55 nm (AgNP-L2) and 4.61 nm, respectively (for AgNP-L4), and hydrodynamic diameters of 392.4 nm (for AgNP-L2) and 391.6 nm (for AgNP-L4), determined by DLS. A zeta potential of around -6.4 mV was displayed for both samples while presenting as large aggregates, in which nanoparticle clusters with dimensions of around 130-200 nm can be observed. The biomedical applications of the extracts and the corresponding phytosynthesized nanoparticles were evaluated using antioxidant and antimicrobial assays. The obtained results confirmed the phytosynthesis of the silver nanoparticles using Lavandula angustifolia Mill. extracts, as well as their antioxidant and antimicrobial potential.

Context hydrazine compounds based on 1,3,5-triazine were synthesised and their molecular structures were characterised by elemental analysis, Electronic, IR and 1 H NMR spectra. The spectral behaviour of the newly prepared compounds in organic solvents of different polarities was extensively studied and correlated to the molecular structure. In this study, 1,3,5-Triazine derivatives (L1, L6, L7, L8) have been subjected to theoretical studies using the Semi-empirical PM3 quantum chemical method. The physical-chemical properties of some Hydrazone derivatives are determined theoretically. The molecular geometry, the Highest Occupied Molecular Orbital (HOMO) - Lowest Unoccupied Molecular Orbital (LUMO) energy gap, molecular hardness (η), ionisation energy (IE), Electron affinity and total energy were analysed, and applications as biological effects were done., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors.)

Solar energy utilization has gained considerable attention due to its abundance and renewability. However, its intermittent nature presents a challenge in harnessing its full potential. The development of energy storing compounds capable of capturing and releasing solar energy on demand has emerged as a potential solution. These compounds undergo a photochemical transformation that results in a high-energy metastable photoisomer, which stores solar energy in the form of chemical bonds and can release it as heat when required. Such systems are referred to as MOlecular Solar Thermal (MOST)-systems. Although the photoisomerization of MOST systems has been vastly studied, its back-conversion, particularly using heterogeneous catalysts, is still underexplored and the development of effective catalysts for releasing stored energy is crucial. Herein we compare the performance of 27 heterogeneous catalysts releasing the stored energy in an efficient Norbornadiene/Quadricyclane (NBD/QC) MOST system. We report the first benchmarking of heterogeneous catalysts for a MOST system using a robust comparison method of the catalysts' activity and monitoring the conversion using UV-Visible (UV-Vis) spectroscopy. Our findings provide insights into the development of effective catalysts for MOST systems. We anticipate that our assay will reveal the necessity of further investigation on heterogeneous catalysis., (© 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)

Rhazya stricta is a major medicinal species used in indigenous medicinal herbal medications in South Asia, the Middle East, Iran, and Iraq to treat a variety of ailments. The current study aimed to investigate the antifungal properties of biosynthesized silver nanoparticles (AgNPs) made from R. stricta aqueous extract and its alkaline aqueous fraction. Fourier transform infrared spectroscopy (FTIR), UV-vis spectrophotometry, dynamic light scattering (DLS), and transmitted electron microscopy (TEM) were used to characterize AgNPs. The produced extracts and AgNPs were tested for their antifungal efficacy against four Fusarium spp. All of the characterization experiments proved the biosynthesis of targeted AgNPs. FTIR showed a wide distribution of hydroxyl, amino, carboxyl, and alkyl functional groups among all preparations. The DLS results showed that the produced Aq-AgNPs and the Alk-AgNPs had an average size of 95.9 nm and 54.04 nm, respectively. On the other hand, TEM results showed that the Aq-AgNPs and Alk-AgNPs had average diameters ranging from 21 to 90 nm and 7.25 to 25.32 nm. Both AgNPs absorbed UV light on average at 405 nm and 415 nm, respectively. Regarding the fungicidal activity, the highest doses of Aq-extract and Aq-AgNPs inhibited the mycelial growth of F. incarnatum (19.8%, 87.5%), F. solani (28.1%, 72.3%), F. proliferatum (37.5%, 75%), and F. verticillioides (27.1%, 62.5%), respectively ( p < 0.001). Interestingly, the Alk-fraction had stronger inhibition than the biosynthesized AgNPs, which resulted in complete inhibition at the doses of 10% and 20% ( p < 0.001). Furthermore, microscopic analysis demonstrated that both AgNPs caused obvious morphological alterations in the treated organisms when compared to the control. In conclusion, R. stricta 's Aq-extract, alkaline fraction, and their biosynthesized AgNPs show substantial antifungal efficacy against several Fusarium spp. It is the first study to highlight the prospective biological activities of R. stricta Aq-extract and its alkaline fraction against F. incarnatum , F. proliferatum , and F. verticillioides . In addition, it is the first opportunity to deeply investigate the ultrastructural changes induced in the Fusarium species treated with R. stricta crude Aq-extract and its biosynthesized AgNPs. More studies are required to investigate their biological effect against other Fusarium or fungal species.