Stretching Vibration Band Research Articles

Investigation on the structure and thermal properties of HDPE/Ta2O5-based nanocomposites

This work reports on the influence of tantalum oxide nanoparticles on the structure and thermal properties of HDPE + Ta2O5 based polymer nanocomposites prepared by ex-situ solution casting method. XRD analysis confirmed the orthorhombic structure of Ta2O5 nanoparticles and an increase in the degree of crystallinity of HDPE/Ta2O5 based nanocomposites after the introduction of Ta2O5 into the HDPE matrix. SEM analysis showed that Ta2O5 nanoparticles were distributed over the surface of the sample in a spherical shape. FT-IR analysis confirmed the presence of Ta –O-Ta stretching vibration bands at 557 cm−1, 584 cm−1, 599 cm−1, 614 cm−1 and Ta-O bands at 824 cm−1, 828 cm−1 for HDPE/3-7 wt%Ta2O5 nanocomposites. The results indicate that small amounts of Ta2O5 nanoparticles (3–7 wt.%) introduced into HDPE act as nucleating agents, which enhance the thermal properties of the HDPE/Ta2O5 nanocomposite. Additionally, the properties of the polymer nanocomposite are influenced by both the structural changes in the polymer matrix and the interactions at the nanoparticle-polymer interface.

Very Strong Hydrogen Bond in Nitrophthalic Cocrystals.

This work presents the studies of a very strong hydrogen bond (VSHB) in biologically active phthalic acids. Research on VSHB comes topical due to its participation in many biological processes. The studies cover the modelling of intermolecular interactions and phthalic acids with 2,4,6-collidine and N,N-dimethyl-4-pyridinamine complexes with aim to obtain a VSHB. The four synthesized complexes were studied by experimental X-ray, IR, and Raman methods, as well as theoretical Car-Parrinello Molecular Dynamics (CP-MD) and Density Functional Theory (DFT) simulations. By variation of the steric repulsion and basicity of the complex' components, a very short intramolecular hydrogen bond was achieved. The potential energy curves calculated by the DFT method were characterized by a low barrier (0.7 and 0.9 kcal/mol) on proton transfer in the OHN intermolecular hydrogen bond for 3-nitrophthalic acid with either 2,4,6-collidine or N,N-dimethyl-4-pyridinamine cocrystals. Moreover, the CP-MD simulations exposed very strong bridging proton dynamics in the intermolecular hydrogen bonds. The accomplished crystallographic and spectroscopic studies indicate that the OHO intramolecular hydrogen bond in 4-nitrophthalic cocrystals is VSHB. The influence of a strong steric effect on the geometry of the studied cocrystals and the stretching vibration bands of the carboxyl and carboxylate groups was elaborated.

Thermal Behavior of Clinoptilolite

Understanding the thermal properties of zeolites is crucial for their industrial applications. This study explores the thermal stability and dehydration process of clinoptilolite using high-temperature X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). Clinoptilolite’s thermal decomposition was monitored from 25 °C to 1200 °C, with results analyzed based on its crystal structure. Principal components analysis (PCA) of the DRIFT spectra indicated progressive water removal and dehydration upon heating, leading to the formation of hydrogen bonds. Thermogravimetric analysis (TGA) revealed a two-step endothermic weight loss: initially, physically adsorbed water was lost up to 100 °C, followed by the removal of tightly bound water and hydroxyl groups until 800 °C. Clinoptilolite remained the dominant phase up to 800 °C, after which albite and cristobalite took over. Rietveld refinement showed that the sample initially contained 70% clinoptilolite, 24% albite, and 6% cristobalite. Above 800 °C, clinoptilolite disappeared, leaving 93% albite and 7% cristobalite. FT-IR spectra changes due to water loss were evident: drying of adsorbed water occurred up to 75 °C and minimal changes were observed from 75 °C to 135 °C, followed by further dehydration until 240 °C. Complete dehydration was confirmed by the disappearance of OH stretching vibration bands by 395 °C, consistent with TGA findings.

Effect of Cd on Structural, Spectral, Morphological and Dielectric Properties of Sr1-xCdxZn2Fe4O11 R-type Hexaferrites Synthesized via Sol-gel Technique

Sol–gel method was used to prepare Sr1-xCdxZn2Fe4O11 (x = 0.00, 0.02, 0.06, 0.1) R-type hexaferrite. The synthesized materials were sintered at 850oC and desired phase was obtained. X-ray diffraction analysis confirms that R-type hexaferrite exists only as a single phase. Using the Scherer formula, crystallite size for all of the prepared samples was found to be in the range of 10.39–12.62 nm. Crystallite size (D), the lattice parameters (a, c), and the cell volume (Vcell), d-spacing, bulk density, X-ray density, porosity, dislocation density and micro strain were determined in structural analysis. Fourier transform infrared spectroscopy method was used to identify the metal-oxygen vibrations at different locations. FT-IR verifies the presence of the Fe–O stretching vibration band at 743 and 867 cm−1. The typical grain size in surface morphology investigation ranges from 0.56 to 0.82 μm. Dielectric response of ferrite ceramic samples replaced with Cd2+ was investigated in the frequency range of 1 MHz–3 GHz. The AC conductivity rises with an increase in frequency because they are proportional to one another. This increasing tendency is effectively described by the theory of Maxwell-Wagner and Koop. Q-values remain constant as frequency rises and behaves independently of frequency as long as frequency reaches 1.7 GHz. These types of materials are utilized in high-frequency applications including frequency filters and resonant circuits. All of the magnetic properties determined by analyzing the M − H loops, including saturation magnetization (Ms), retentivity (Mr), and coercivity (Hc), exhibit an increasing trend as the substitution of Cd2+ rises. Ms (49.76–56.38 emu/g), Mr (15.82–18.30 emu/g) and Hc range from 203.20 Oe to 215.80 Oe. Grain size decreases cause arise in coercivity, which is caused by an enhancement in magneto-crystalline anisotropy. Overall results suggest that Cd2+ replaced R-type hexagonal ferrites are a great resource for longitudinal recording media; they have the potential to be used in a wide variety of electronic applications, including resonant circuits and high-frequency filters, security, detecting and switching.

Insights into the compositional and temperature-mediated magnetic characteristics of chromium-doped ZnO nanoparticles

This study explores the influence of chromium content and temperature on the magnetic characteristics of ZnO synthesized via the cost-effective coprecipitation approach. The host ZnO structure is not significantly changed by chromium doping, even at 5 wt.% of chromium concentration, according to x-ray diffraction studies. The Zn–O characteristic stretching vibration band at 480 cm−1 and the other functional group attached to the Cr-doped ZnO nanoparticles are confirmed by Fourier-transform infrared (FTIR) spectroscopy studies. Diffuse reflectance spectroscopy analysis shows the interaction between chromium ions and ZnO causes bandgap narrowing, and the observed optical bandgap values fall as chromium content increases in the host ZnO matrix. Point defects such as zinc interstitial, zinc vacancy, and oxygen vacancy that exist in the Cr-doped ZnO nanoparticles are inveterate through photoluminescence spectroscopy. Vibrating sample magnetometry investigations reveal weak ferromagnetic behavior at low applied fields and diamagnetic signatures dominating at high applied fields in the Cr-doped ZnO nanoparticles at 300 K. The magnetic characteristics are also tunable in terms of temperatures, which opens new avenues for fabricating dilute magnetic semiconductors with various applications.

Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations.

N-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work is the comprehensive exploration of HU hydration. The topic is studied using ab initio molecular dynamic (AIMD) simulations that apply a first principles representation of the electron density of the system. This allows for the calculation of infrared spectra, which may be decomposed spatially to better capture the spectral signatures of solute-solvent interactions. The studied molecule is found to be strongly hydrated and tightly bound to the first shell water molecules. The analysis of the distance-dependent spectra of HU shows that the E and Z conformers spectrally affect, on average, 3.4 and 2.5 of the closest H2O molecules, respectively, in spheres of radii of 3.7 Å and 3.5 Å, respectively. The distance-dependent spectra corresponding to these cutoff radii show increased absorbance in the red-shifted part of the water OH stretching vibration band, indicating local enhancement of the solvent's hydrogen bond network. The radially resolved IR spectra also demonstrate that HU effortlessly incorporates into the hydrogen bond network of water and has an enhancing effect on this network. Metadynamics simulations based on AIMD methodology provide a picture of the conformational equilibria of HU in solution. Contrary to previous investigations of an isolated HU molecule in the gas phase, the Z conformer of HU is found here to be more stable by 17.4 kJ·mol-1 than the E conformer, pointing at the crucial role that hydration plays in determining the conformational stability of solutes. The potential energy surface for the OH group rotation in HU indicates that there is no intramolecular hydrogen bond in Z-HU in water, in stark contrast to the isolated solute in the gas phase. Instead, the preferred orientation of the hydroxyl group is perpendicular to the molecular plane of the solute. In view of the known chaotropic effect of urea and its N-alkyl-substituted derivatives, N-hydroxyurea emerges as a unique urea derivative that exhibits a kosmotropic ordering of nearby water. This property may be of crucial importance for its binding to the catalytic site of ribonucleotide reductase with a concomitant displacement of a water molecule.

Effect of Iron Ore and Copper Ore Tailings on Engineering Properties and Hydration Products of Sustainable Cement Mortar

Abstract The prohibition of river sand mining has drawn the attention of researchers in finding practicable alternatives. In the approach of finding these alternatives, it is essential to ensure minimal or zero impairment to the ecological balance, which can be mainly attained by making use of industrial waste/byproducts. The wastes from the mining industry are the major contributors in causing impairment to the environment, and their influence on the stability of mortars on using as fine aggregates needs to be systematically investigated with the view of long-term performance concerns. Thus, the present study explores the applicability of mine tailings and finding the optimum dosage in cement mortars by investigating the engineering properties and microstructure development with the aid of qualitative and quantitative analysis associated with hydration products. The studies confirm that the increased consumption of portlandite for secondary hydration reactions followed by the additional formation of calcium silicate hydrate (CSH) and calcium aluminum silicate hydrate (CASH) phases in mine tailing-based mortars helped in achieving a quality microstructure. These additional formations of CSH and CASH phases are also confirmed through Fourier transform infrared spectroscopy by identifying the shift of Si-O-Si stretching vibration bands toward a lower wavenumber. The lowering of calcium/silicate atomic ratio and increased formation of mineralogical compounds related to CSH and CASH in x-ray diffraction patterns also confirms the same. Gismondine, chabazite, and hillebrandite are the additional phases formed and found to take part in refining the pore structure. This enhanced performance of mine tailing mortars was also verified with the aid of a modified Andreasen and Andersen particle packing model. The formation of high-quality microstructure is reflected in the hardened properties of optimized cement mortar in the proportion of 20 % for iron ore tailing and 30 % for copper ore tailing.

The existence of a strongly bonded layer in associating liquids within silica pores - a spectral and molecular dynamics study.

The properties of confined materials are assumed to be governed by the phenomena occurring at the interface, especially the formation of an irreversible adsorption layer (IAL), which has been widely discussed and detected in the case of thin polymer films and silica nanoparticles. In this paper, we present a novel experimental approach allowing us to reveal the formation of an IAL in two phenyl alcohols infiltrated into various mesoporous silica templates. The proposed methodology (based on evaporation) allowed us to detect the alterations in the OH and aromatic CH stretching vibration bands in infrared spectra, which were considered as evidence of the existence of IAL in constrained systems. Such interpretation was also confirmed by complementary molecular dynamics (MD) simulations that indicated the creation of much stronger hydrogen bonds between alcohols and silanol units than between alcohols themselves. Moreover, computation allowed us to identify additional enormously strong π-stacking interactions between phenyl rings stabilizing the interfacial layer. MD simulations also shed new light on the clustering process of both alcohols under confinement. Simulation and experimental data presented in this paper allowed a much deeper understanding of the processes occurring at the interface-formation of IAL and the association phenomenon at the nanoscale level.

Pressure-Induced Aggregation of Associating Liquids as a Driving Force Enhancing Hydrogen Bond Cooperativity.

The behavior of hydrogen bonds under extreme pressure is still not well understood. Until now, the shift of the stretching vibration band of the X-H group (X = the donor atom) in infrared spectra has been attributed to the variation in the length of the covalent X-H bond. Herein, we combined infrared spectroscopy and X-ray diffraction experimental studies of two H-bonded liquid hexane derivatives, i.e., 2-ethyl-1-hexanol and 2-ethyl-1-hexylamine, in diamond anvil cells at pressures up to the GPa level, with molecular dynamics simulations covering similar thermodynamic conditions. Our findings revealed that the observed changes in the X-H stretching vibration bands under compression are not primarily due to H-bond shortening resulting from increased density but mainly due to cooperative enhancement of H-bonds caused by intensified molecular clustering. This sheds new light on the nature of H-bond interactions and the structure of liquid molecular systems under compression.

Green synthesis of ZnO, CuO and NiO nanoparticles using Neem leaf extract and comparing their photocatalytic activity under solar irradiation

ABSTRACT In this study, a facile, green, and eco-friendly approach was conducted for the synthesis of zinc oxide (ZnO), copper oxide (CuO), and nickel oxide (NiO) nanoparticles (NPs) using the leaf extract of the Azadirachta indica (neem) plant. The biosynthesized nanoparticles were characterized by X-ray diffraction (X-RD), Fourier transform infrared spectroscopy (FT-IR), energy dispersive x-ray (EDX), scanning electron microscopy (SEM), and ultraviolet–visible spectroscopy (UV-Vis). The X-RD showed that the synthesized ZnO, CuO, and NiO NPs were of high purity, mostly hexagonal, monoclinic, and cubic in shape, with an average crystalline size in the range 25.26–10.50 nm. The EDX confirms the presence of different elements: Zn, Cu, Ni, and O. Morphology of the nanoparticles was investigated with SEM. The presence of Zn-O, Ni-O, and Cu-O stretching vibration bands was revealed in FT-IR spectrum. The optical band gaps were in the range of 2.59–1.67 eV. The photocatalytic activity of NPs was evaluated by carrying out the degradation of methylene blue under solar irradiation. Among, the biosynthesized nanoparticles, CuO NPs showed excellent photocatalyst performance compared to ZnO and NiO NPs.

Determination of the pressure and composition of wet gas fluid inclusions: An in situ Raman spectroscopic approach

Carbonaceous fluid within mineral-hosted inclusions provides important information for carbon cycle in deep Earth. In addition to CH4 and CO2, heavy hydrocarbons (e.g., C2H6 and C3H8) are frequently observed in carbonaceous fluid inclusions (i.e, wet gas inclusions with C1/∑Ci < 0.95). However, determination of the composition of such complex volatiles is difficult based on traditional microthermometric measurements. Here we carried out experimental calibrations on Raman spectroscopic measurements of the pressure (P) and composition of the CH4 ± C2H6 ± C3H8 ± H2S system at room temperature and 0.1–130 MPa. We confirmed that the C–H symmetric stretching vibration band of CH4 [ν1(CH4), ∼2917 cm−1] shifted to lower wavenumber with rising pressure, thus the P-ν1(CH4) relationship could be applied to calculate the pressure of wet gas. It should be noted that the presence of C2+ and/or H2S will shift the [ν1(CH4)] to lower wavenumber at constant pressure (with the order of C3H8 ≥ H2S > C2H6). Obviously, the P-ν1(CH4) relationship derived from pure CH4 system could not be simply applied to wet gas inclusion, otherwise the pressure would be overestimated. To avoid the overlap of the C–H vibrations of CH4, C2H6 and C3H8, the peak areas and peak heights of the overtone vibration of CH4 [2ν4(CH4), ∼2580 cm−1], C–C symmetric stretching vibrations of C2H6 [ν3(C2H6), ∼995 cm−1] and C3H8 [ν8(C3H8), ∼868 cm−1], and S–H symmetric stretching vibration of H2S [ν1(H2S), ∼2612 cm−1] were fitted using Gaussian + Lorentz functions. The obtained peak areas and peak heights were then used to calculate the Raman quantification factors (F factor and G factor, respectively) of C2H6, C3H8 and H2S relative to CH4, respectively. Both the F factor and G factor increased with rising pressure, whereas the FC2H6, FC3H8 and GH2S kept nearly constant at ∼5.69, 6.39 and 153.8, respectively in high pressure gas mixtures (e.g., >30 MPa). Therefore, for inclusions with higher internal pressure, the molar ratio of CH4, C2H6, C3H8 and H2S could be determined by the aforementioned F and G factors. This method was applied to the calcite-hosted single-phase gas inclusions in the Upper Permian Changxing Formation carbonate reservoir from the eastern Sichuan Basin (South China). Our results indicated that the trapping pressure would be obviously overestimated if the presence of heavy hydrocarbons was not taken into account.

Water release from dacitic melts near the glass transition and implications for volcanic eruptions

To get insights in the mechanisms of magma degassing and fragmentation, we performed dehydration experiments at ambient pressure with dacitic glasses containing between 1.42 and 5.28 wt% H2O. The focus was on the degassing behavior in the range of glass transition, i.e., from temperatures 50 K below to 50 K above the glass transition temperature Tg. At each T the duration of the experiments was varied between 5 and 125 h. Water contents and initial water speciation was determined by FTIR spectroscopy. Diffusion depth profiles were measured by Raman spectroscopy. We developed an equation to calculate the total water content along the depth profiles from the ratio of the fundamental OH stretching vibration band at 3550 cm−1 and the T-O-T bending band near 500 cm−1. Glasses with high water content (4.66–5.28 wt%) showed huge alterations, i.e., crack formation below Tg and crystallization at and above Tg, but glasses with water contents up to 2.5 wt% were visually unchanged and suitable for water diffusion analysis.The measured profiles of total water content vs. distance can be fitted well by an error function, assuming that the water content in the glass does not decrease to zero at the surface. However, the apparent water concentration at the surface and the total water diffusivity derived from the error function fitting decrease with increasing duration of the experiment. This clearly shows that degassing of dacitic melts is not a simple out-diffusion mechanism. The model of Coumans et al. (2020) that explicitly considers the kinetics of the interconversion of water species can reproduce the temporal evolution of the total water concentration profiles very well. Our results show the importance of considering explicitly the interconversion kinetics of water species when modelling water diffusion in melts at high viscosities. Due to the slow interconversion of OH groups to much more mobile water molecules, dehydration is much slower in the range of glass transition than predicted by diffusion models based on experiments performed on stable melts at magmatic temperatures.

Antibacterial activity of biosynthesized zinc oxide nanoparticles using Kombucha extract

Antibacterial resistance is a growing global vital medical problem when the innovation and development of new antibiotics are dwindling. Different nanomaterials were synthesized and developed as safe and effective alternative antimicrobial agents. The current study highlights the effect of the antibacterial activity of newly biosynthesized zinc oxide nanoparticles (ZnO NPs) obtained from Kombucha extract. Production of ZnO NPs was optimized and the synthesized nanoparticles were characterized using UV–visible spectroscopy, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Zeta potential and transmission electron microscope (TEM) analysis. The optimum conditions for ZnO NPs production were at temperature 30 °C, pH 9 and 25 mM of Zn(NO3)2.6H2O. The ZnO NPs biosynthesis was detected in the extract within 24 h. at 35 °C in dark conditions. The XRD pattern displayed 100, 101, 110, and 103 crystal planes. FTIR spectrum showed bands of 1° and 2° amines at 2922.6 cm−1 and a stretching vibration band of vinyl at 1657.5 cm−1. In addition, the results confirmed the positive charge (19 ± 3 mV) and crystalline nature of spherical-shaped ZnO NPs with an average size of 23 ± 1.5 nm. The antibacterial activity of ZnO NPs was tested against different American-type culture collection strains. ZnO NPs exhibited minimum inhibition concentration (MIC) values of 25 µg/ml against Escherichia coli ATCC25922, 30 µg/ml against Staphylococcus aureus ATCC25923 and Pseudomonas aeruginosa ATCC27853, 35 µg/ml against Serratia liquefaciens OQ071699.1 and S. saprophyticus OQ071703.1 and 40 µg/ml against Lysinibacillus fusiformis OQ071701.1 and Klebsiella pneumoniae ATCC33495. Ultrastructure TEM study of the treated bacteria by MIC of ZnO NPs confirmed their highly toxic action on the bacterial cell wall, resulting in bacterial cell membrane rupture. Treated bacteria appeared as extensively damaged cells with the formation of vacuoles and lipids. The provided approach of ZnO NPs in combination with Kombucha SCOBY has a promising future in overcoming bacterial resistance problems in place of using antibiotics.

Role of the thermal regime in the defect formation of zinc oxide nanostructures prepared by the thermal decomposition process

Abstract The intrinsic defect of ZnO depicts a crucial role in the charge transfer owing to the suppression of the exciton recombination, exhibiting superior semiconducting performance. In this study, the intrinsic defect of ZnO nanostructures prepared by direct thermal activation of 300–900 °C was investigated. X-ray diffraction (XRD) was employed to analyze phase, crystallite size, Zn–O bond length, and dislocation density. The relation of Williamson–Hall (W–H) was used to calculate crystallite size and micro-strain. The atomic coordination was approximated through the Rietveld method. Morphology and crystal growth investigation was carried on by scanning electron microscope (SEM) and tunneling electron microscope (TEM), exhibiting rod-like nanostructures transform to oval shape particle with high residual strain when increasing calcination temperature, exhibiting the crystal growth direction of (101). Specific surface and pore analysis reveals a significant value corresponding to SEM analysis. Fourier transform infrared spectroscopy (FT-IR) detected Zn–O stretching vibration bands, presenting a notable increase in the intensity when heat at 600 °C. Relating to the thermal regime, energy bandgap (Eg) was found to be 3.41–3.50 eV as increasing heat treatment temperatures. Photoluminescence (PL) was applied to determine intrinsic defects through emissive spectra. The surface charge was determined through the zeta potential measurement. The photo-induced dye degradation was measured to understand the effect of the defect in semiconductors. The X-ray photoelectron spectroscopy (XPS) confirms the wurtzite structure appearance, including the intrinsic defects. The observed intrinsic defects are discussed, associating with the structural constants, emissive spectra, cationic dye degradation, and binding energy.

Effects of Preparation Conditions on Surface Properties and Yields of Periwinkle Shell Activated Carbon

This study explored the potential of periwinkle shells as precursor material for activated carbon preparation. The periwinkle shell was activated using the potassium hydroxide method. The periwinkle shell activated carbons prepared were characterized in terms of physico-chemical properties, functional groups, and yield and surface characteristics. The central composite design of response surface methodology was used for analysis and optimization of carbonization conditions of the periwinkle shell. The carbonization conditions considered and their range of values are carbonization temperature of 300 to 700 and carbonization time of 30 to 180 mins. The FTIR analysis showed the presence of stretching vibration bands such as carbonate ion, aliphatic and heterocyclic N-H. The optimum conditions of the periwinkle shell carbonization carbon preparation are carbonization temperature of 536.38oC and carbonization time of 82.09 mins. These conditions gave maximum responses of PSBC’s yield percentage of 95.15%, surface area of 71.53 m2/g and porosity of 36.70. The R2 values obtained were very high for each response; 99.47%, 99.98% and 97.77% for PSBC’s yield, surface area and porosity respectively indicating that the results of experimental studies were in perfect agreement with those suggested from model. Periwinkle shells were found to be an efficient precursor material for activated carbon preparation with a very high yield as well as excellent surface characteristics.

Performance Analysis of Anaerobic Digestion Coupled with Simultaneous Nitrification and Denitrification Process for Treating Alcohol Precipitation Wastewater of Chinese Patent Medicine

The alcohol precipitation wastewater discharged from the production of Chinese patent medicine (CPM) has an extremely high chemical oxygen demand (COD) and poor biodegradability. In this study, the biological treatment method of anaerobic digestion coupled with simultaneous nitrification and denitrification (SND) was adopted to investigate its efficiency and to explore the mechanism of pollutant degradation in this process. The results showed that after 220 days of debugging, the coupled process operated stably. The influent COD, total nitrogen (TN), ammonium (NH4+-N), and lignin concentrations were 21,000 mg/L, 400 mg/L, 200 mg/L, and 1800 mg/L, respectively. The removal efficiencies of COD, TN, NH4+-N, and lignin were 97%, 85%, 96%, and 75%, respectively. Spectral detection technology analysis revealed that the wastewater contained alkanes, olefins, phenols, alcohols, unsaturated organics, aromatic compounds, and humic acids. After the treatment by each unit of the process, the three-dimensional fluorescence intensity decreased by 86%; the standard volume of fluorescence area integration declined by 78%; the stretching vibration band of aromatic compounds showed peak splitting; and the molecular weight parameter value in the ultraviolet region increased. These findings demonstrated that the humic acid substances in the wastewater were degraded, and the effect of removal of the macromolecular organic matter was remarkable.

Modification of ATP hydrolysis by Strong Coupling with O−H Stretching Vibration

AbstractPolaritonic chemistry has become an important research field, since vibrational strong coupling (VSC) between molecular transitions and photonic structures was discovered to alter the energy landscape of molecules, through the creation of hybrid states in an optical cavity resonant to a molecular absorption band. ATP hydrolysis is an essential reaction in all known forms of life and have fundamental roles in energy conservation, active transport and pH homeostasis. Herein, using a Fabry‐Pérot (FP) cavity filled with the ATP hydrolysis solution, we measured the ATP hydrolysis efficiency in both strong and weak coupling modes and investigated the VSC effect on the catalytic activity of ATPase at the stretching vibration band of water. We observed an approximately 10‐fold increase of the apparent hydrolysis rate when coupling with the water stretching vibration. This work demonstrates the potential of employing VSC to precisely interfere water‐based biochemical reactions.

Hybrid material of α-Fe2O3 nanostructure with reduced graphene oxide: Enhanced dielectric and optical properties in relation to their composition and morphology

The enhancement in the optical and dielectric properties in advanced technologies demands the development of novel nanomaterials. The present study discusses the synthesis of iron oxide (α-Fe2O3) using chemical precipitation method and Hummer's modified method for reduced graphene oxide (rGO). A nanocomposite of both α-Fe2O3 and rGO is prepared by using sonication method which provide better interface between the ferromagnetic and ferroelectric materials. XRD and TGA studies were performed to confirm the structural changes and compositional phases in the samples. FT-IR analysis confirms the presence of the various functional groups in addition to phase purity of the samples and stretching vibration bands of Fe-O for α-Fe2O3 NPs. TEM images displays the illustrious dispersion of α-Fe2O3 NPs on the rGO sheet of synthesized NC. UV–Vis investigation reveals that sample has an optical gap of about 2.25 eV and that this value increases with rGO addition. The attributes of dielectric characteristics like dielectric constant (ε′), loss tangent (tan δ), and ac conductivity (σac) are examined at different frequencies. These important electrical and dielectric results obtained for NC with desirable properties make it advanced multifunctional material for electronic devices.

SPECTROSCOPIC STUDY OF COMPLEX FORMATION OF COPPER(II) WITH (S)-β-[3-ISOBUTYL-4-(2-METALLYL)-5-THIOXO-1,2,4-TRIAZOL-1-YL]-α-ALANINE IN AQUEOUS SOLUTION

The complex formation of (S)-β-[3-isobutyl-4-(2-methallyl)-5-thioxo-1,2,4-triazol-1-yl]-α-alanine amino acid with copper(II) chloride in aqueous solution has been investigated by means of UV-Vis and IR spectroscopy at 25 °C. The molar ratio method was used to determine the composition of that complex. It has been established that a complex compound of the ML2 type is formed in aqueous solution. Based on the data of UV-Vis spectra, the stability constant of this complex was calculated. The stability constant of the ML2 type complex is equal to (4.23±0.27)·106 L2·mol-2. In addition, on the basis of IR spectroscopy data the formation of the complex was confirmed, and the centers of the ligand involved in the complex formation were identified. In the IR spectrum of the complex isolated from the solution and dried in air, a new weak absorption band appears, which is characteristic of the coordination of the copper(II) ion with the carboxylate ion. In addition, there is a shift of the stretching vibration band of the N-H amino group to the region of large values, which indicates the participation of the lone electron pair of the nitrogen of the amino group in the formation of coordination with the copper(II) ion. Moreover, an absorption band of coordination water in the structure of the complex is also observed. Based on the data obtained, the structure of the chelate complex has been proposed, in which the copper(II) cation is bound to the oxygen atom of the carboxylate anion by electrostatic interaction, and to the nitrogen atom of the amino group by a covalent bond by the donor-acceptor mechanism. And the octahedral coordination sphere of the copper(II) ion is complemented by two water molecules. For citation: Sargsyan H.R., Grigoryan G.S., Markarian Sh.A. Spectroscopic study of complex formation of copper(II) with (S)-β-[3-isobutyl-4-(2-metallyl)-5-thioxo-1,2,4-triazol-1-yl]-α-alanine in aqueous solution. ChemChemTech [Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol.]. 2023. V. 66. N 2. P. 62-69. DOI: 10.6060/ivkkt.20236602.6740.

Structural properties of poly (Vinyl Chloride)-based polymer electrolytes

Solid polymer electrolyte of poly (vinyl chloride) PVC-sodium iodide (NaI) was prepared using solution casting technique. FTIR results suggested that NaI interacted with PVC. Deconvolution of FTIR spectra region were carried out to estimate the relative percentage of number of free ions at the C-Cl stretching vibration band. This result is in good agreement with the conductivity studies as well as the temperature studies.