Chemical Data Collections最新文献

The new experimental values of density (ρ) for 1,2-ethylenediamine (EDA), 1, 4-butanediol (BDO), and their binary mixtures were reported in the whole mole fraction of 1,2-ethylenediamine at 0.1 MPa pressure and a temperature from 293.15 K to 313.15 K. Using experimental results, molar volume $\left(V_m\right)$, excess molar volume $\left(V_m^E\right)$ was calculated. The observed $V_m^E$ values were interrelated to Redlich-Kister (R-K) polynomial equation. Further, utilizing Prigogine-Flory-Patterson theory, the $V_m^E$ was theoretically analyzed. Furthermore, apparent molar volumes $\left(V_{m,\varphi ,1}\right)$ and $\left(V_{m,\varphi ,2}\right)$, partial molar volumes $\left({\overline{V}}_{m,1}and{\overline{V}}_{m,2}\right)$, and excess partial molar volumes $\left({\overline{V}}_{m,1}^E,and{\overline{V}}_{m,2}^E\right)$ over the whole mole fraction range, also, partial molar volumes $\left({\overline{V}}_{m,1}^o,and{\overline{V}}_{m,2}^o\right)$ and excess partial molar volumes $\left({\overline{V}}_{m,1}^{oE},and{\overline{V}}_{m,2}^{oE}\right)$ of the 1,2-ethylenediamine and 1,4-butanediol at infinite dilution were computed. Based on the results, the hydrogen-bonding were determined. Additionally, using ¹H-NMR the creation of new H-bonding interaction between EDA and BDO molecules was confirmed.

Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).

Vapor-liquid equilibrium data for pure species 1‑methoxy-2-propanol, 1‑methoxy-2-propyl acetate, toluene and binary mixtures with toluene was generated using a modified ebulliometer at six different pressures in the range of (100.82 to 60.08) kPa. The parameters of Antoine equation were obtained by regression based on the experimentally determined boiling points of pure species at different pressures. The binary VLE data for the two binary pairs was modeled using Margules 3-suffix, Wilson, NRTL, UNIQUAC and UNIFAC models. NRTL model gave better fit with the experimental data as compared to other models. Toluene – 1‑methoxy-2-propanol system exhibits an azeotrope.

In this study, we investigated 30 derivatives of naphthoquinone using 3D-QSAR, drug-likeness, ADMET, molecular docking, and dynamics techniques in silico. The objective is carried out to elaborate the robust 3D-QSAR models using the CoMFA to discover new antibacterial agents against Escherichia coli. High predictive power has been demonstrated by the QSAR models based on their evaluations (Q² = 0.613, R² = 0.902, SEE = 0.063). Using the QSAR model predictions, new four molecular structures are designed. As a next step, we examined the four compounds' drug-likeness and ADMET predictions. Two compounds have excellent ADMET predictions and drug-likeness. Molecular docking was used to examine the bindings established between the newly designed molecule 1 and 2 with the protein. Based on the obtained results, the compound 2 exhibits high stability. To confirm this stability, we performed molecular dynamics during 100 ns under three different temperature conditions. High stability was confirmed by molecular dynamics simulations.

This study focused on the synthesis and characterization of Pd/PdO nanoalloy and GO-Pd/PdO nanocomposites for potential applications in hydrogen storage. The Pd/PdO nanocomposite was prepared using a unique approach, utilizing the complex [Pd(DMB)₂] as both the precursor and dispersant. FTIR, XRD, SEM, EDX, and TEM, were employed to analyze the structural and morphological properties of the nanocomposites. The characterization results demonstrating the successful incorporation of palladium/palladium oxide nanoparticles onto graphene oxide sheets. Importantly, the hydrogen storage capacity of the nanocomposites was evaluated, with significant enhancements observed in the Pd/PdO nanomixture and the GO-Pd/PdO composite, indicating their potential as promising materials for hydrogen storage. This study provides valuable insights into the synthesis, characterization, and hydrogen storage properties of Pd/PdO and GO-Pd/PdO nanocomposites, contributing to the development of efficient and cost-effective hydrogen storage materials.

Nanocrystalline α-Fe₂O₃ was synthesized by sol-gel technique and then characterized by X-ray diffraction (XRD), SEM, TEM, Fourier Transform Infrared (FTIR) spectroscopy, Vibrating Sample Magnetometry (VSM), and photoluminescence (PL) techniques. The X-ray powder diffraction analysis confirmed the formation of α-Fe₂O₃. Electron microscopy showed spherical morphologies with an average particle size of 30–40 nm. VSM study shows superparamagnetic nature of the synthesized nanoparticles. Furthermore, PL emission spectra showed an intense broad emission band centered at 570 nm with 393 nm excitation, indicating that it can be used for w-LED application. The CIE-chromaticity color coordinates of prepared material were calculated. The photocatalytic activity of the α-Fe₂O₃ nanoparticles was analyzed, which exhibited good photocatalytic activity for the removal AO7 from its aqueous solution.

This work has developed the biogenic production of FeNPs nanoflower from FeSO4 capped with Moringa oleifera (MO).The simple, economical, and environmentally beneficial FeNPs that were synthesized were described utilizing a variety of methods. The UV–visible spectroscopy investigation verified the change in visible colour that results in the formation of FeNPs. The X-ray diffraction spectroscopy revealed the low crystallinity of FeNPs. This report's phytochemical investigation of various extracts of Moringa oleifera revealed the existence of amino acids, alkaloids, carbohydrates, anthraquinones (free and combined),carbohydrates, phenolic compounds, tannins, flavonoids, saponins, steroids or terpenes, and proteins, and the absence of reducing sugars (MO). Remarkably, the bacterial strains exhibit high and potent susceptibility to the synthesized FeNPs at lower doses than they do to traditional antibacterial medications. Low cost,non-toxicity, and ease of synthesis in the rapeutic biomedical applications,the formed FeNPs have been proven to be a good, effective, and promising antibacterial agent.

This study successfully built and evaluated the microbial fuel cell (MFC). Synthetic wastewater and actual wastewater were used to run and study two MFC chambers linked by a salt bridge. By shifting the operating temperature between (25 – 30 °C) and the pH value from (4.0 to 7.0), the optimal operating temperature, as well as pH value, were determined (6.7 – 6.5). A decrease in pH increased the observed voltage and current in addition to shortening the operation time to only five days, while an increase in operating temperature indicated a substantial influence on lowering operation time. The cell was put through its paces with actual wastewater present, at optimal temperatures and pH levels. The implementation of three different membranes for the purpose of separating MFCs resulted in a gradual rise of voltage, with cellophane displaying the highest increase, followed by paper filter and PEM (proton exchange membrane). The use of PEM is quite prevalent in water treatment, but its inability to allow for permeability renders it susceptible to drying out. These findings validated the produced cell's potential for rapidly treating such polluted material. COD levels for the implemented studies showed a decrease of over 60%, demonstrating the capability of live microorganisms in digesting reusing substrate to generate electrical power. The cell produced approximately 0.443 mV and 8.3 A.

Multi-principal element alloys (MPEAs) have emerged as a promising class of materials due to their exceptional mechanical properties. In this paper, we present a comprehensive database of mechanical properties for MPEAs – based upon reported works to date. The database encompasses a range of properties, including yield strength, ultimate tensile strength and elongation (from tensile testing); and compressive strength and plasticity (from compression testing). The database incorporates a consolidation of valuable information, including alloy composition, hardness, phases present, processing, and heat treatment conditions. The inclusion of such information allows researchers to correlate mechanical properties with alloy composition and processing parameters, aiding in the digital design of MPEAs with tailored mechanical performance.

A variety of novel 3°-amine consisting 5-acetyl-6-chloroindolin-2-one analogues(8a-e) were developed and synthesized by reacting of 6-chloro-5-(2-chloroacetyl)-indolin-2-one and substituted secondary aminesin the presence of a Tetrabutylammonium bromide as a catalyst. The biological activity of these derivatives was investigated, and the bio-assay revealed that the compounds have moderate to good antioxidant properties. Notably, 8a and 8d compounds possessed high antioxidant activitywhich is revealed by DPPH method. Furthermore, molecular docking investigations were carried out to better understand how these compounds interact with the Human Superoxide Dismutase enzyme (SOD-1).Among the molecules, 8a and 8d have highest binding score (-9.6 kcal/mol) towards Human Superoxide Dismutase enzyme (SOD-1). Ligand 8a has strong binding affinity at binding site of enzyme with strong Hydrogen bonding with His-D-110, and ASP-I-76.