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Objective: Evaluation of the antioxidant protective role of beetroot and apple to reduce the impact of ionizing radiation on the blood components. Subjects and Methods: Sixty adult white male rats were evenly divided into four experimental groups, Group 1 (n= 15) was used as a control group. Groups 2, 3, and 4 (n=15 each) were injected intravenously with radioactive material Tc-99m 130 ± 5 Mega Becquerel )MBq( (5 ± 0.5 Micro Curry )mCi)( as a source of ionizing radiation (gamma rays). Groups 2 and 4 were fed with apple fruit and beet seeds in addition to a small amount of commercial food. Rats in G3 were fed with commercial food pellets only and received the same volume of water. Rats in groups G1, G2, and G3 were sacrificed after7 days while those of G4 were sacrificed after 30 days. Osmotic fragility of RBCs and hematological parameters were investigated for each group. The structure characteristics of the blood cells for all groups were studied by recording the UV -Vis spectra. Results: The study revealed statistically significant changes regarding RBCs indices along with increased osmotic fragility among rats of group 3 compared to those in groups 1, 2, and 4. The U.V. spectrum revealed a partial irregularity in the RBCs. Conclusion: Our study pointed out the protective role of natural products namely, beetroots and green apple extracts, against the adverse impact of ionizing radiation on blood indices.

N,N′-dioctyl-N,N′-di-dodecyl-3-oxapentane-1,5-diamide ((DdO)2DGA) is a novel unsymmetrical diglycolamide. Herein, we analyzed the third phase formation and extraction behavior of trivalent actinides and lanthanides with (DdO)2DGA in kerosene. Moreover, FT-IR and UV/Vis spectra of the extracted phase of Nd(III) with (DdO)2DGA were analyzed. The third phase is not formed by the extraction of Nd(III) with 0.10 mol/L (DdO)2DGA at 298 K. The metal ion distribution ratios increase with increased acidity and extractant concentration. Moreover, thermodynamic analysis demonstrates that the extraction is an exothermic reaction with ΔH = − 64.94 kJ/mol and ΔS = − 144.42 J/(mol·K). Both slope and spectroscopic analysis suggest that the extracted species is Nd(NO3)3·3(DdO)2DGA and the change in the acidity or extractant concentration will not change the extracted species.

We present an approximate approach for the simulation of UV/vis spectra using conventional [non-time-dependent (non-TD)] DFT computations. It uses Kohn-Sham orbitals and orbital energies to estimate both the excitation energies and the associated oscillator strengths. For a wide range of systems from small molecules to large molecular dyes used in electrochromic and solar-cell applications, reasonable UV/vis spectra are generated, each with just two conventional DFT computations. The accuracy is generally comparable to what one would expect from TD-DFT calculations. In comparison to TD-DFT, the protocol of the present study provides an intuitive and notably more rapid means for simulating electronic absorption properties. It enables efficient screening of materials for a wide range of relevant applications., The Journal of Physical Chemistry Letters, 11(18), pp.7882-7885; 2020

Although silver particles are used in various applications and a countless amount of synthesis routes exists, their formation mechanism is still poorly understood. Especially the first species formed directly after nucleation challenge analysis methods with their small size and transient nature. Analytical ultracentrifugation (AUC) has already proven to provide high size resolution and therefore enables the characterization of early nucleation species. Herein, we present an experiment of multiwavelength (MWL)-AUC of silver clusters, which revealed seven different cluster species. They consist of less than 10 atoms and therefore represent the first species formed after nucleation. Using MWL-AUC, UV/vis spectra could be allocated to each of them, which is shown for the first time. These findings establish MWL-AUC as a high-resolution tool to investigate a nucleation mechanism for silver and other metal nanoparticles.

We are grateful to the National Mass Spectrometry Service Center for mass spectra and to the UK National Crystallography Service for data sets. Supplementary Figure S1-S4: IR and UV/Vis spectra of compound 1

Six-coordinate metal complexes containing tridentate Schiff bases with an ONN-chelating moiety were prepared by template synthesis on tin tetrachloride using various aminophenols and α-carbonyl-substituted pyridines. The structures of five compounds were studied by X-ray diffraction (CIF files CCDC nos. 849152–1849156). The UV/Vis spectra of the obtained series of compounds were found to be highly sensitive to the nature of substituents in the moieties of organic ligand.

Anion-π interactions are emerging as exotic features with potential applications in chemistry. In the last years, their relevance in living systems has been outlined, and so far there is no concluding significant evidence recognized about the participation of anion-π interactions in water because anion-π sensors contain large aromatic hydrophobic surfaces with limited solubility. By transforming a neutral heterocycle (for example quinoline) into its corresponding salt (quinolinium), we have been able to overcome these solubility issues, and new cationic water-soluble fluorophores have been prepared. Herein, we used N-alkylated heterocycles as π-acidic surfaces to shed light on the nature of anion-π in water by the direct measurement of the fluorescence and UV/Vis spectra in combination with DFT and X-ray analyses.

1-Heptanethiol was evaluated for genotoxicity, repeated dose toxicity, reproductive toxicity, local respiratory toxicity, phototoxicity/photoallergenicity, skin sensitization, and environmental safety. Data from read-across analog 1-octanethiol (CAS # 111-88-6) show that 1-heptanethiol is not expected to be genotoxic and provide a calculated MOE >100 for the reproductive toxicity endpoint. Data on read-across analog dodecanethiol (CAS # 112-55-0) provide a calculated MOE >100 for the repeated dose toxicity endpoint. Data show that there are no safety concerns for 1-heptanethiol for skin sensitization under the current declared levels of use. The phototoxicity/photoallergenicity endpoints were evaluated based on UV/Vis spectra for read-across analog methyl mercaptan (CAS # 74-93-1); 1-heptanethiol is not expected to be phototoxic/photoallergenic. The local respiratory toxicity endpoint was evaluated using the TTC for a Cramer Class I material; exposure is below the TTC (1.4 mg/day). The environmental endpoints were evaluated; 1-heptanethiol was found not to be PBT as per the IFRA Environmental Standards, and its risk quotients, based on its current volume of use in Europe and North America (i.e., PEC/PNEC), are

The age estimation of blood traces provides important leads for the chronological assessment of criminal events and their reconstruction. To determine bloodstain age, experimental comparative data from a laboratory environment are used. Under these conditions the utilization of anticoagulants such as EDTA helps to suppress the blood clotting mechanism to allow the examination over a longer time period. This unnatural prevention of blood coagulation is highly questionable when estimating bloodstain age, since the blood’s physical and chemical properties are altered. For this reason, the authors determined actual influence of EDTA on blood spectra over time in order to formulate a statement as to whether this effect can be measured. Human and porcine blood samples were aged under controlled conditions. The resulting UV/VIS spectra were separated into their individual components using signal separation techniques, allowing the changes in the ratios of the individual hemoglobin derivatives to be observed over time. The results show a significant influence of EDTA on the conversion of oxyhemoglobin to methemoglobin and a minor influence on the conversion of methemoglobin to hemichrome within the relevant time range of 5–100 h. The use of EDTA thus slows down the aging process of blood spots. To illustrate the great influence of EDTA, spectra of untreated pig blood samples were included as comparison data. These show that the difference between EDTA-treated and untreated blood samples is as great as the difference between human blood and pig blood. As a consequence of our findings experimental comparative data for the age estimation of bloodstains should never result from EDTA-treated blood.

Dye-sensitized solar cells (DSSCs) can be prepared from non-toxic, low-cost materials outside a cleanroom, opposite to common silicon-based cells. Especially for large areas, such as textile architecture, they can be used due to the aforementioned advantages. On the other hand, their efficiencies are very low if no specialized dyes – which are typically toxic and expensive – are used. This is why a broad variety of natural dyes has been investigated during the past decades. Here we report on aloe vera gel extracts, prepared with different solvents, as sensitizers for DSSCs. We show the dependence of the UV/Vis spectra on the solvents as well as the time-dependent electrical properties of the resulting DSSCs. Our results underline the influence of the solvent on the dye extraction and the corresponding DSSC efficiencies.

The syntheses of linear and star-shaped bis- and tris(ferrocenyl) derivatives of benzo[1,2-b:4,5-b′]dithiophene and benzo[1,2-b:3,4-b′:5,6-b′′]trithiophene are achieved through one-pot CuI/TMEDA-catalyzed (TMEDA = tetramethylethylenediamine) multiple annulations of bromoethynylbenzenes with sodium sulfide. In addition, the preparation of the parent benzotrithiophene in a good yield with a short reaction time is achieved through the threefold annulation of 1,3,5-trifluoro-2,4,6-tris(trimethylsilyl)ethynylbenzene. The computed structural and electronic features of these ferrocenyl derivatives as well as their UV/Vis spectra and electrochemistry are discussed, and the results provide insights into the effect of the presence of three rather than two ferrocenyl units. To the best of our knowledge, 2,5,8-tris(ferrocenyl)benzo[1,2-b;3,4-b′;5,6-b′′]trithiophene is the first organometallic complex containing benzotrithiophene.

The role of defects in transformation of hydrogen-treated ZnO nanorods into visible light-driven material for photoelectrochemical application was investigated. It was discovered that simultaneous generation of zinc and oxygen vacancies led to improved absorption in UV/vis spectra and enhanced photoelectrochemical efficiency under solar and visible lights. The origin of such improvement is mostly attributed to the formation of disordered states and co-generation of zinc and oxygen vacancies which create transition levels within the band gap and facilitate more efficient transfer of photoexcited charge carriers. Hence, the dominant role of only one type of defect on the improved performance of hydrogenated ZnO is reconsidered.

Nanoparticles have different physical properties and more interesting than that of bulk material. Nanoparticles are highly preferred for applications in various technologies as a catalyst, the raw material of electronic components, and as an antimicrobial agent. The aim of the research is synthesize of silver nanorods. The effect of a binary surfactant CTAB-HMT on the morphology and homogeneity were investigated using UV/Vis spectrophotometer, TEM, and XRD. Base on the UV/Vis spectra and TEM morphology, silver nanoparticles have two types, spherical and rods shapes. The best product of nanorods was obtained at the composition of CTAB 0.15 M : HMT 0.15 M. The structure of nanorods obtained were face center cubic (fcc).

Four methylated N-confused free-base tetraarylporphyrins, which are represented as N-CH3(Ar)4NcpH2 (Ar =CH3OPh, CH3Ph, Ph or ClPh), were synthesized and characterized in terms of their spectral and electrochemical properties in nonaqueous media. The first one-electron oxidation of each porphyrin is reversible and located at E1/2=0.51–0.71 V, whereas the first one-electron reduction is quasi-reversible and located between −0.98 and −1.11 V vs. SCE. The electrochemically measured HOMO−LUMO gap ranged from 1.62 to 1.73 V, depending upon the solvent and meso-substituents on the macrocycle, and this range of values is similar to the HOMO−LUMO gaps of both the non-methylated N-confused porphyrins, (Ar)4NcpH2 (1.60–1.68 V), and the nitrated N-confused porphyrins, NO2(Ar)4NcpH2 (1.58–1.68 V). The effect of the N-methyl group on UV/Vis spectra and reduction/oxidation potentials as well as the mechanisms of electron transfer are discussed, and comparisons made with data in the literature for both the non-methylated N-confused porphyrins and related N-confused porphyrins having the same meso-substituents and an inner nitro-substituted carbon atom.

The detection of moving objects is a crucial step for many video surveillance applications whether using a visible camera (VIS) or an infrared (IR) one. In order to profit from both types, several fusion methods were proposed in the literature: low-level fusion, medium-level fusion and high-level fusion. The first one is the most used for moving objects’ detection in IR and VIS spectra. In this paper, we present an overview of the different moving object detection methods in IR and VIS spectra and a state of the art of the low-level fusion techniques. Moreover, we propose a new method for moving object detection using low-level fusion of IR and VIS spectra. In order to evaluate quantitatively and qualitatively our proposed method, three series of experiments were carried out using two well-known datasets namely “OSU Color-Thermal Database” and “INO-Database”; the results of these evaluations show promising results and demonstrate the effectiveness of the proposed method.

The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In particular, the combination of the so-called $GW$ approximation, giving access to reliable ionization energies and electron affinities, and the BSE formalism, able to model UV/Vis spectra, has shown to provide accurate singlet excitation energies with a typical error of $0.1$--$0.3$ eV. With a similar computational cost as time-dependent density-functional theory (TD-DFT), BSE is able to provide an accuracy on par with the most accurate global and range-separated hybrid functionals without the unsettling choice of the exchange-correlation functional, resolving further known issues (\textit{e.g.}, charge-transfer excitations). In this \textit{Perspective} article, we provide a historical overview of BSE, with a particular focus on its condensed-matter roots. We also propose a critical review of its strengths and weaknesses in different chemical situations., Comment: 13 pages, 3 figures, Perspective review article

Here we report gold(i)-catalyzed cycloisomerization as a new powerful synthetic tool for the preparation of π-extended BODIPY derivatives. The catalytic system PPhF3AuCl/AgSbF6 enables the synthesis of [b]-[2,1]naphtho-fused-BODIPYs (2a–2c) under mild conditions, in excellent yields and short reaction times. The reaction is totally regioselective to the 6-endo-dig product and for the α-position of the BODIPY, which is both the kinetically and thermodynamically favored pathway, as supported by the free energy profile calculated by means of Density Functional Theory (DFT). Moreover, this methodology also allows the synthesis of two new families of [b]-aryl-fused-BODIPYs, namely, [3,4]phenanthro- (2e and 2f) and [1,2]naphtho-fused (2g) BODIPYs. Their molecular and electronic structures were established by NMR and UV-vis spectroscopies as well as single-crystal X-ray diffraction analysis. As can be noted from the X-ray structures, 2a, 2e and 2g present interesting structural differences at both the molecular and packing level. Interestingly, despite being isomers, the UV/vis spectra of 2a and 2g revealed significant differences in their electronic structures. The origin of this finding was studied by Time-Dependent DFT calculations. Calculated DFT Nuclear Independent Chemical Shift (NICS(0)) values also supported the different electronic structures of 2a and 2g., Here we report gold(i)-catalyzed cycloisomerization as a new powerful synthetic tool for the preparation of π-extended BODIPY derivatives.

The famous solvatochromic Reichardt’s dye was applied to quantify hydrostatic pressure in media. The UV/vis spectra of the dye in various organic solvents are shifted bathochromically or hypsochromically at the shorter- or longer-wavelength band, respectively, upon hydrostatic pressurization. The ET value, determined by an absorption maximum, in ethyl acetate increases from 38.5 kcal mol–1 at 0.1 MPa to 39.2 kcal mol–1 at 300 MPa, which is mostly equal to the one in chloroform at 0.1 MPa. These spectroscopic origins were supported by the time-dependent density functional theory (TD-DFT) calculations. The concept and approach proposed in this paper, i.e., a dual indicator, should attract the attention of a broad spectrum in multidisciplinary science.

The leather is a durable and flexible protein that can be created by tanning animal rawhide and skins. In this work, a simple method was developed for the functionalization of leather surfaces in terms of excellent coloration and protective properties against micro-organisms and UV radiation. The multifunctional leather surface was obtained through in-situ deposition of silver nanoparticles (Ag NPs) onto the leather surface by employing trisodium citrate (TSC). TSC acts as both a reducing and stabilizing agent. The figuration of Ag NPs in the solutions was evaluated by UV/Vis spectra and the morphology of nanoparticles was determined by TEM. The treated leather samples (Leather/Ag NPs) were evaluated by different tools including SEM, EDX, ATR-FTIR, XRD, TGA, as well as silver content. The impact of the Ag NPs on the coloration, UV-protection, and anti-microbial properties of the leather surface was evaluated. Results disclosed that the nanoparticles are mostly in spherical shapes, regularly distributed, and closely anchored onto the leather surface. The particle size distribution of nanoparticles onto the leather surface was in the range of 55 ± 17 and 130 ± 16 nm for leather/Ag NPs (300 ppm) and leather/Ag NPs (1000 ppm) respectively. The leather/Ag NPs samples were revealed good color properties in terms of color homogeneity, strength as well as excellent fastness properties. The leather/Ag NPs samples were exhibited a yellow/brown color. Moreover, the leather/Ag NPs (1000 ppm) sample was exhibited the highest a* value (6.1 ± 0.8) and b* value (27.8 ± 1.9). The leather/Ag NP sample was showed the highest silver content (1849 ± 3 mg/kg) and much higher UPF value (478 ± 3) than the other samples. Furthermore, the leather/Ag NPs samples were exhibited broad-spectrum antimicrobial activity against different micro-organisms. The leather/Ag NPs (1000 ppm) sample was demonstrated excellent antimicrobial properties with 100% bacterial reduction efficiency against both Gram-positive and Gram-negative bacteria and more than 93% fungal reduction efficiency against Candida albicans

Two tetra-benzimidazolium salts with bridging 9,10-anthraquinone (1 and 2) were synthesized. The crystal structure of 1 was determined by X-ray analysis. One 38-membered macrocycle in 1 was formed by two 9,10-anthraquinone, four benzimidazoliums and six alkylene groups, in which π···π interactions between two anthraquinone were observed. By contrast, compound 2 adopted an open structure, and it was formed by one 9,10-anthraquinone and four benzimidazolium groups, four alkylene groups and two propyl groups. Additionally, the recognition of anions was investigated using 1 (or 2) as chemosensors via fluorescence spectra, UV/vis spectra, HRMS, 1H NMR and IR spectra. The results indicated that compound 1 can distinguish H2PO4− from other anions by the naked eyes (from colorless to yellow under visible light) or by instruments, and compound 2 was able to differentiate H2PO4− from other anions by instruments.

Radical anions of a diphosphene with two boryl substituents were isolated and characterized by single-crystal X-ray diffraction, electron spin resonance (ESR), and UV/Vis absorption spectroscopy as well as DFT calculations. Structural analysis of the radical anions revealed an elongation of the P=P bond and a contraction of the B-P bonds relative to the neutral diphosphene. The UV/Vis spectra of these radical anions showed a strong absorption in the visible region, which was assigned to SOMO-related transitions on the basis of DFT calculations. The ESR spectra revealed that the hyperfine coupling constant with the phosphorus nuclei is the smallest that has been reported thus far. The results of the DFT calculations furthermore suggest that this should be attributed to a soaking of electron spin to the vacant p orbitals of the boryl substituents.

A series of indeno[2,1-b]thiophene-containing organic dyes (IDT1–IDT5) have been synthesized, and their UV/Vis spectra extend beyond 700 nm. These dyes were employed as sensitizers for dye-sensitized solar cells (DSSCs). Among them, dyes IDT3–IDT5 with a thiophene unit conjugated with an anchor have better light harvesting ability and higher JSC values. Dye aggregation contributes substantially to the photocurrent in the near infrared region. The dye IDT5, with chenodeoxycholic acid (CDCA) as the co-adsorbent, has the highest power conversion efficiency (5.06 %) under AM 1.5G simulated sunlight irradiation, which is 68 % of the standard device based on N719 dye.

Many new psychoactive substances (NPS) have similar chemical structures. Separation and unequivocal identification of structural isomers is an important issue due to the fact that they can differ in pharmacology, toxicology, effects and action on the human body, as well as legal status. This paper is aimed at comparing the abilities of different analytical methods (GC-MS, UHPLC-DAD, LC-MS/MS), to distinguish mephedrone and its isomers: 3-MMC, 2-MMC, buphedrone, metamfepramone and ethcathinone. These techniques allowed for distinction between the isomers of mephedrone. In the GC-MS method, combining retention times with the mass spectra made the differentiation efficient. In the UHPLC-DAD conditions, it was impossible to distinguish the isomers based on their retention times, but the UV/VIS spectra were useful in identification. The separation conditions were optimised for the LC-MS/MS method. The identification of isomers was supported by the different intensity of product ions. The LODs for the GC-MS met...

This work demonstrates the feasibility and benefit of operando UV/vis spectroscopy on SnO2-based gas sensors. The results on the different SnO2 sensing materials studied show an effect of the material's calcination temperature on the optical band gap and further indicate a dependence of the amount of reducible SnO2 on the grain size. To our knowledge this is the first report of a successful measurement of UV/vis spectra recorded from an operating gas sensor.

The species Myrtus communis L. represents a significant economic resource in Sardinia region (Italy), in fact its tissues are used both for the preparation of myrtle liquor and for essential oils or extracts with important pharmacological activities. Identification and quantification of polyphenolic compounds in leaves of M. communis L. appears interesting from both a biological and ecophysiological point of view. In the present study the discrimination of phytochemical content of M. communis L. leaves from different geographic origin and cultivars, was explored by Liquid Chromatography coupled with high resolution mass spectrometry (LC-ESI/LTQOrbitrap/MS) followed by Multivariate Data Analysis and phytochemical characterization. A total of 47 compounds were detected and 35 of them were tentatively identified on the bases of their retention time, UV/Vis spectra, MS spectra and MS fragmentation patterns. Principal Component Analysis (PCA) and Partial Least Square – Discriminant Analysis (PLS-DA) projection methods were applied to compare fingerprints and to discriminate the different geographical areas of the seeds used for the cultivation.

Evaluating the stability of drugs over ranges of various environmental conditions is necessary to ensure the quality of the drug throughout the shelf life. In this study, we used indomethacin, which is well known as a photosensitive drug, and evaluated the photostability of prepared crystals. HPLC analysis revealed that all the indomethacin crystals were degraded by light exposure. However, the indomethacin crystals involving solvates had different degrees of photodegradation and different solid-state UV/Vis spectra. The value of the absorption integral in the UVA range related closely to the photodegradation of indomethacin crystals involving solvates. Therefore, it is easy to compare the photosensitivity among the crystals without actual analytical data, by use of a suitable analytical method and using light exposure samples. Moreover, it is possible to predict the value of photodegradation ratio from the solid-state UV/Vis spectra of indomethacin crystals. Therefore, this method may provide key information for selecting the most appropriate crystal form of photosensitive drugs.

The CO2-in-water (C/W) microemulsion was formed when the pressure of CO2 was above 4.0 MPa and has been investigated in-situ via high-pressure UV/vis spectra. The spherical mesoporous silica was successfully synthesized in CO2-induced microemulsion. Uniform spherical silica with a diameter of 102 ± 15 nm can be obtained by using C/W microemulsion as a template. It was observed that the BET area and pore volume of the spherical silica were enlarged with increasing the pressure of CO2. Moreover, Pd nanoparticles (Pd NPs) were encapsulated inside the spherical mesoporous silica through one-pot approach. Owing to the particular core–shell structure, this catalyst showed excellent recyclability in the Suzuki coupling reaction when compared with conventional Pd/SiO2 and Pd/C catalysts. The new strategy can be extended as a general approach to prepare other metal nanoparticles encapsulated in spherical mesoporous silica.

Novel dibenzo[b,d]thiophene and dibenzo[b,d]furan-based bisterpyridine ligands have been synthesized and used to create unique metallomacrocycles. Direct self-assembly between the bisterpyridine ligands and Fe2+ led to a mixture containing multiple homo-metallomacrocycles. However, utilizing the robust Tpy(TpyRu2+Tpy)Tpy ligands, the metallo-organic ligands, coordination with Fe2+ resulted in the pure tetrameric bismetallo-macrocycles. Structures were characterized by 1H-NMR, COSY-NMR, DOSY-NMR, ESI-TOF-MS and UV/vis spectra.

© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. The synthesis of new molecular complexes of U2+has been pursued to make comparisons in structure, physical properties, and reactivity with the first U2+complex, [K(2.2.2-cryptand)][Cp′3U], 1 (Cp′=C5H4SiMe3). Reduction of Cp″3U [Cp″=C5H3(SiMe3)2] with KC8in the presence of 2.2.2-cryptand or 18-crown-6 generates [K(2.2.2-cryptand)][Cp″3U], 2-K(crypt), or [K(18-crown-6)(THF)2][Cp″3U], 2-K(18c6), respectively. The UV/Vis spectra of 2-K and 1 are similar, and they are much more intense than those of U3+analogues. Variable temperature magnetic susceptibility data for 1 and 2-K(crypt) reveal lower room temperature χMT values relative to the experimental values for the 5f3U3+precursors. Stability studies monitored by UV/Vis spectroscopy show that 2-K(crypt) and 2-K(18c6) have t1/2values of 20 and 15 h at room temperature, respectively, vs. 1.5 h for 1. Complex 2-K(18c6) reacts with H2or PhSiH3to form the uranium hydride, [K(18-crown-6)(THF)2][Cp″3UH], 3. Complexes 1 and 2-K(18c6) both reduce cyclooctatetraene to form uranocene, (C8H8)2U, as well as the U3+byproducts [K(2.2.2-cryptand)][Cp′4U], 4, and Cp″3U, respectively.

Controlled precipitation method was used to prepare of TiO2/ZnS/BTB photocatalyst. The ZnS and bromo thymol blue (BTB) dye were used as modifier and sensitizer agents, respectively. The composition of TiO2/ZnS/BTB photocatalyst was characterized by EDX spectra, FT-IR spectra and SEM images. The XRD patterns showed the phases of routile and cubic for TiO2 and ZnS, respectively, in composite of TiO2/ZnS/BTB. The diffuse reflectance UV/VIS spectra were used to estimate of band-gap energies of samples. The band-gap energies of TiO2, TiO2/ZnS and TiO2/ZnS/BTB were obtained as 3.03, 2.76 and 2.68 eV, respectively. The TiO2/ZnS/BTB photocatalyst was used in photodegradation process of para-nitrophenol (PNP). The order of photocatalytic activity was obtained as: TiO2/ZnS/BTB > TiO2/ZnS > TiO2 that matched with the band-gap energies. The degradation efficiency of >95 % was obtained at optimized conditions of pH 6, 1.0 g/L of photocatalyst, 10 mg/L of PNP in time 180 min. The kinetic rate constants of Langmuir–Hinshelwood were decreased with increasing of initial concentration of PNP. Furthermore, the TOC result indicated the degradation of 90 % PNP in photodegradation reaction.

Here we report on the examination of 12 guests (G1–12) interactions with the aggregates of tetramethylensulfonated tetrapentylcalix[4]resorcinarene ( H ) and the azo-pH-indicator methyl orange (MO). At pH 4.2, addition of 40 and 100 equiv. of the guests to 40:1 H :MO solution resulted in deprotonation of the dye accompanied by UV/Vis spectra changes. Variation of MO deprotonation degree in the presence of G1–12 is discussed in relation to the guest interactions with the aggregated H and competition with the surface-bound MO.

Various cyclic N-8 isomers are considered at the levels of B3LYP/6-311 ++G(d,p) and B3LYP/cPVTZ. Some energies and molecular orbital properties are obtained. The structures are found to be stable in the singlet state but mostly unstable in the triplet. The heats of formation values calculated by means of T1 recipe reveals that they are highly endothermic. NICS(0) values have been calculated and aromaticity/antiaromaticity of the rings are discussed. Additionally, theoretical IR, UV-VIS spectra and the calculated impulse values have been obtained. (C) 2018 Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license.

Sahaj Vati, an Ayurvedic herbo-mineral formulation comprising of Suddha Shilajeet, Suddha Guggul, Haridra and Chitrak, has been used for treatment of obesity. Two types of Sahaj Vati was prepared namely I and II, Sahaj Vati I was prepared by bhavana of Agnimanth kwatha to the powder of Suddha Shilajeet, Suddha Guggul, Haridra and Chitrak whereas Sahaj Vati II was prepared by dissolving the Suddha Shilajeet, Suddha Guggul in Haridra and Chitrak kwatha followed by bhavana of Agnimanth kwatha. The characterization of Suddha Shilajeet, Suddha Guggul, Haridra, Chitrak and both Sahaj Vati was carried out using infrared spectroscopy and UV/Vis-infrared study. It was observed that IR absorption peaks of both Sahaj Vati did not absolutely match with its ingredients and some peaks of ingredients were totally absent in both Sahaj Vati. It was also observed that peaks of Sahaj Vati I and II differ significantly from each other. UV/Vis spectra of both Sahaj Vati showed absorption in region of 200-700 and 200-500 nm, respectively. Thus both Sahaj Vatis have different IR and UV/Vis spectra.

Mercaptoethanol (ME), mercaptopropionic acid (MPA) and L-cysteine (L-Cys) having -SH functional groups were used as surface passivating agents for the wet chemical synthesis of ZnS nanoparticles. The effect of the thiol group on the optical and photoluminescence (PL) properties of ZnS nanoparticles was studied. L-Cysteine-capped ZnS nanoparticles showed the highest PL intensity among the studied capping agents, with a PL emission peak at 455 nm. The PL intensity was found to be dependent on the concentration of Zn2+ and S2– precursors. The effect of buffer on the PL intensity of L-Cys-capped ZnS nanoparticles was also studied. UV/Vis spectra showed blue shifting of the absorption edge. Copyright © 2015 John Wiley & Sons, Ltd.

L. ruthenicum, which grows mainly in the salinized desert of the Qinghai-Tibet plateau, contains abundant anthocyanins. To date, information on its anthocyanin composition is still limited. In this work, the systematic characterization of anthocyanins in L. ruthenicum was carried out by HPLC-DAD/QTOF-MS/MS. Six mono-acylated anthocyanins isolated from L. ruthenicum were analyzed by ESI-QTOF-MS/MS, and their fragmentation behaviors were investigated and summarized. Different anthocyanins could be identified through the characteristic product ions and their relative intensities. In addition, various rules were applied to cope with the difficulty of rapidly differentiating cis–trans anthocyanin isomers. A spectral rule was first proposed from the UV/Vis spectra of two pairs of cis–trans anthocyanin isomers. This rule provided important information for the identification of the isomers. Based on these rules, sixteen anthocyanins in L. ruthenicum were tentatively characterized, and seven of them were reported in this plant for the first time. In order to validate the method, an anthocyanin was isolated from L. ruthenicum and identified by NMR and MS.

Background Rhododendron species have been traditionally used in countries like China, Nepal, Russia and North America for treating human diseases. These species are known to be a good source of polyphenolic plant secondary plant metabolites. They are known to have beneficial health properties for humans and have been used to treat diseases like asthma, skin diseases. In this contribution we investigate the phenolic profile and antibacterial activity of extracts from several plant organs including for the first time from leaves of different development stages. Methods In this study, the polyphenolic profile of fruits, flowers and leaves of different ages of Rhododendron ambiguum and Rhododendron cinnabarinum were studied by using HPLC–MS and compounds identified based on high resolution masses and identity of tandem mass spectra, UV/VIS spectra and retention times if compared to standards. Results Fifty-nine different polyphenols including isomers were identified in these species by their fragmentation pattern and high resolution data. Also, the antibacterial activity of these parts (leaves, fruits and flowers) against gram-positive bacteria was studied. Conclusion The leaves and fruits contained more polyphenols than the flowers. With the exception of flowers, the fruits and leaves of both species were also determined to have a significant antibacterial effect against four gram-positive bacteria. Electronic supplementary material The online version of this article (doi:10.1186/s13104-017-2601-1) contains supplementary material, which is available to authorized users.

We demonstrate a system for identifying tablets using a portable visible-near-infrared (VIS-NIR) spectrometer and a convolutional neural network (CNN), which is one of the machine learning algorithms. According to spectroscopy techniques, the spectrum of each tablet has unique reflectance features. To classify tablets using their spectra, we have implemented three comparative experiments on the wavelength range and successfully classified 14 kinds of tablets. The results of the three experiments are 97.86% (using the VIS spectra), 96.90% (using the NIR spectra), and 98.81% (using the VIS-NIR spectra). This shows high accuracy without reference to the wavelength range.

This study concentrates on the isomerization process of the explosive material 5,7-diamino-4,6-dinitrobenzofuroxan (CL-14). It has a benzofuroxan core, which is capable of isomerization via ring opening and closure reactions. To investigate the course of this process, some mechanisms are proposed and certain density functional calculations were carried out at the restricted levels of B3LYP using 6-31G(d) and 6-31G(d,p) basis sets. The stabilities and some other quantum chemical properties of the isomers were obtained. Additionally, the calculated IR and UV/Vis spectra of the structures are presented.

Chromium tricarbonyl η6 complexes of 3cyclacene are considered quantum chemically at the levels of B3LYP/6-31G(d), B3LYP/6-31++G(d, p), B3LYP/LANL2DZ, and RF/6-31G(d, p)//B3LYP/6-31++G(d, p). One of the complexes involves the top ring (A-type) and the other one (B-type) makes use of ring of the acene belt of the cyclacene in the complex formation. Energy calculations reveal that B-type complex is more stable than A-type. Some geometrical and quantum chemical properties were obtained. Additionally, vibrational and UV/Vis spectra of the complexes were produced.

The complexation between lanthanide metal ions like Nd(III), Tb(III), and Er(III) with Glimepiride produces 1: 1 molar ratio (metal: Glimepiride) monodentate complexes of general formula: [M(GMP)(H2O)4]Cl3·xH2O, where: M = Nd, Tb, and Er, x = 1, 10, respectively. The structures of obtained compounds were assigned by IR, 1H NMR and UV/Vis spectra. Themogravimetric analysis and kinetic thermodynamic parameters have proved the thermal stability of Glimepiride complexes. Obtained lanthanide complexes showed significant effect against some bacteria and fungi.

The reaction of Tc(+7) with H2O2 has been studied in HNO3 and the speciation of technetium was performed by UV/Vis spectroscopic analysis. UV/Vis measurements show that for HNO3 concentrations of more than 7 M and H2O2 concentrations of 4.25 M, Tc(+7) reacts immediately and red solutions are obtained, whereas no reaction occurs at H2O2 concentrations of 0.1 M. The UV/Vis spectra of the red solutions exhibit a single band centered at 500 nm that is attributed to a Tc(+7) peroxo species. The nature of the Tc(+7) peroxo species was investigated by computational methods. The structures and electronic spectra of the putative species Tc(O2)4–, TcO(O2)3–, TcO3(O2)–, TcO(O2)2(H2O)(OH), and TcO2(O2)(H2O)2(OH) were studied by first principles methods. Calculations show these species to be stable; their calculated spectra were compared to the experimental spectrum and the results are consistent with the presence of diperoxo pertechnetic acid, i.e., TcO(O2)2(H2O)(OH).

Simultaneous spectrophotometric determination of diacerein and celecoxib was performed by partial least - squares (PLS) and principal component regression (PCR) methods do not require any priori graphical treatment of the overlapping spectra of two drugs in the mixture. The absorbance values in the UV - Vis spectra were measured for the 64 wavelength points (from 225 - 288) in the spectral region 200 – 400 nm considering the intervals of 1 nm. The calibration range was found to be 2 - 10 μ g/ml for diacerein, 4 - 20 μ g/ml for celecoxib with a correlation coefficient of 0.9999(PLS), 0.9998(PCR) for diacerein and 0.9999(PLS) ,0.9999(PCR) for celecoxib. The validation of the multivariate methods was realized by analyzing the synthetic mixtures o f diacerein and celecoxib . The numerical calculations were performed with the ‘Unscrambler 10.1 X’ software. The chemometrics analysis methods were satisfac torily applied to the simultaneous determination of diacerein and celecoxib in the pharmaceutical fo rmulation.

Simultaneous spectrophotometric determination of Rabeprazole sodium and Domperidone maleate was performed by partial least - squares (PLS) and principal componen t regression (PCR) methods do not require any priori graphical treatment of the overlapping spectra of two drugs in the mixtu re. The absorbance values in the UV - Vis spectra were measured for the 89 wavelength points (from 221 - 309) in the spectral region 20 0 - 400 nm considering the intervals of 1 nm. The calibration range was found to be 4 - 20 μ g/ml for Rabeprazole sodium , 6 - 30 μ g/ml for Domperidone maleate with a correlation coefficient of 0.9999 (PLS), 0.9999 (PCR) for Rabeprazole sodium and 0.9999 (PLS), 0.9999 (PCR) for Domperidone maleate . The validation of the multivariate methods was reali zed by analyzing the synthetic mixtures of Rabeprazole sodium and Domperidone maleate . The numerical calculations were perfo rmed with the ‘Unscrambler 10.1 X’ software. The chemometrics analysis methods were satisfactorily applied to the simultaneous determ ination of Rabeprazole sodium and Domperidone maleate in the pharmaceutical formulation.

Sumanene has three sp 3 hybridized carbon atoms at the benzylic positions. This specific structural property can allow the functionalization of a new bowl shaped structure. We investigated the effects of substitution of the benzylic carbon atoms of sumanene with boron and nitrogen atoms within the density functional theory and time-dependent density functional theory computations. The sumanene derivatives were subjected to the analysis of changes of the molecular electrostatic potential surfaces, optical properties (UV/Vis spectra) and bowl-to-bowl inversion barrier properties with solvent effects. The bowl shaped geometry and other properties were significantly affected by the introduction of hetero atoms.