Chemical Data Collections最新文献

A novel Zn(II) complex, [Zn(2,4-D)₂(en)], has been synthesized via the reaction of zinc acetate with 2,4-dichlorophenoxy acid (2,4-D) and ethylenediamine (en). The complex was characterized entirely by spectroscopic, elemental analysis, and single X-ray crystallography techniques. According to the crystallographic analysis of the metal complex, it was revealed that the structure exhibited a tetrahedral shape, with coordination with two carboxylate oxygen atoms and two nitrogen atoms; those donating atoms come from the 2,4-D and ethyleniamine groups, respectively. Using Density Functional Theory (DFT) with the B3LYP/def2-TZVP basis set, the analysis of the complex provided insights into its electronic structure. The frontier molecular orbitals, with a HOMO at -5.90 eV and a LUMO at -0.53 eV, showed a HOMO-LUMO gap of 5.37 eV, reflecting potential stability and reactivity. Electrostatic potential (ESP) analysis also revealed significant charge distributions, particularly at oxygen atoms, highlighting their importance in stability and intermolecular interactions. Hirshfeld surface analysis elucidated significant intermolecular contacts in the packing, with H•••Cl/Cl•••H interactions being the most prevalent (30.6%), followed by H•••O/O•••H interactions (23.9%). Moreover, thermal decomposition studies illustrated a ca. 60% mass reduction observed in the temperature range of 236-384°C.

The present study explores the green synthesis of silver nanoparticles (AgNPs) using Urginea indica (Roxb.) Kunth bulb extract, emphasizes its eco-friendly and cost-effective nature. Characterization techniques, including UV-Vis Spectrophotometer, FTIR spectroscopy, XRD, and TEM, confirmed the successful synthesis, revealing spherical AgNPs with a size range of 9-30 nm. In antimicrobial activity, these nanoparticles exhibited significant growth inhibition activity against bacteria like Pseudomonas aeruginosa (22.66 ± 3.05 mm), S. aureus (15.33 ± 0.57 mm), E. coli (14 ± 1 mm), and fungi like Candida albicans (35.6 mm), with a notable zone of inhibition. The phytochemical analysis of the bulb extract reveals that it has various bioactive compounds, such as phenols, flavonoids, saponins, glycosides, terpenoids, and steroids, likely contributing to the reduction and stabilization of AgNPs. The green synthesis process was used for its simplicity, cleanliness, and lack of pollutants. The study shows how natural resources can be used to develop nanoparticles to fight against increasing drug resistance problems.

We compared bare magnesium oxide NPs synthesized by chemical co-precipitation (Bare MgO) with the biogenic synthesis of magnesium oxide NPs (g-MgO) that were fabricated using variant concentrations of datura metel leaf extract (i.e., 10 ml and 20 ml). PXRD, FT-IR, UV–visible spectroscopy, PL, and SEM were performed to investigate the nanoparticles synthesized from Datura metel leaf extraction (DLE). It is evident from the PXRD analysis that these nanoparticles have a diffraction pattern corresponding to cubic MgO and hexagonal Mg(OH)₂ crystals with crystal sizes of 8.44, 7.93, and 7.85 nm which, decreased with an increase in Datura leaf extraction concentration. Vibrational stretching modes between 450 and 570 cm⁻¹ for cubic MgO and hexagonal sites were established by FT-IR, and the band gap estimated by UV–visible spectroscopy was found to be 3.87, 4.02, and 4.21 eV with the rise in DLE concentration, highest luminescence intensity was found at 463, 468 and 473 nm. SEM reviles agglomerated images with nanoflakes structure. The rhodamine B dye was degraded by a percentage of 71.05, 74.35, and 79.67 %, under visible light using these nanoparticles. Additionally, well-diffusion testing was performed against gram-positive and gram-negative bacterial strains (Staphylococcus aureus and Klebsiella pneumonia). These relative results indicated that the naturally synthesized NPs show better results than the reported articles.

A new library of sulfonamide derivatives of benzothiazol-quinoline-pyrazole (11a-j) were design and synthesized and their chemical structures were confirmed by ¹HNMR, ¹³CNMR and mass spectral data. Further, all derivatives were evaluated for their preliminary anticancer applications against a panel of four human cancer cell lines such as prostate cancer cell (PC3), lung cancer cell (A549), breast cancer cell (MCF-7) and prostate cancer cell (DU-145) by using of MTT method and the obtained results were expressed with IC₅₀ µM. Most of the screened compounds were displayed moderate to good activity and etoposide utilized as positive control. Among them, five compounds 11a, 11b, 11 h, 11i and 11j were revealed more potent activities.

In this article, a layer of nickel and cobalt salt is placed on the surface of a pure gold electrode, and in this way, the electrode is modified and finally a modified gold sensor is made, which is used to measure atrazine is used to remove the pollution poison in water and wastewater. This modified electrode is made at room temperature, which can be used at optimal pH = 9 stabilized by Britton-Robinson buffer and other chemical and device parameters. In this experiment, cyclic voltammetry techniques were used to study and investigate electrochemical reactions and SEM to study the structured of the electrode. The structured of this sensor is completely new and presented for the first time, and it is able to respond to very small amounts of these substances in the samples containing it. This electrode shows a linear behavior in the concentration of 100 nanomolar of atrazine poison. The detection limit of this electrode is 0.009 nM for atrazine. High signal to noise, wide linear range of response, high sensitivity and appropriate selectivity of this sensor will be its unique advantages.

This paper investigates the mixed convective pour of a nanofluid through warmth as well as accumulation transport induced by the vertical rotation of a permeable truncated cone. The study considers convective-type thermal boundary conditions and zero nanoparticle mass flux conditions. The effects of thermophoresis and Brownian motion have been integrated into the present nanofluid model. To transform the coupled non-linear border line sheet equations into dimensionless partial differential equations, a set of non-similarity transformations is introduced. The ensuing PDEs are then numerically figured out using a Spectral collocation method in conjunction with the local linearization technique. To authenticate the numerical technique, the obtained outcomes are in contrast to with established findings in a specific case. The manipulate of a variety of corporeal constraints inactive on the tangential and swirl velocities of the nanofluid, as well as warmth, hard volume fraction, as well as exterior drag, warmth, as well as accumulation transport characteristics, are discussed.

In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC₅₀ value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC₅₀ = 1.70 ± 0.10 µM). Derivative 9 (IC₅₀ = 0.80 ± 0.09 µM) was the most potent while derivative 10 (IC₅₀ = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.

A new series of chalcone incorporated pyrimidine-pyrazine-oxazole (9a-j) compounds and their structures were confirmed by ¹HNMR, ¹³CNMR and mass spectral data. All compounds assessed for their preliminary anticancer applications towards four human cancer cell lines like SiHa (human cervix cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and Colo-205 (human colon cancer) by using of the MTT assay used the well-known chemotherapeutic agent etoposide as a positive control. According to the obtained data, most of the tested compounds displayed stronger activity compared with etoposides. Among the five compounds 9a, 9b, 9c, 9d and 9e possessed the most promising activities in all cell lines. Predominantly, two compounds 9a and 9b showed the highest anticancer activity.

Thiosemicarbazide derivatives are widely used as substrates for organic synthesis, and as analytical reagents and have a wide range of biological activities. In this work, we report synthesizing a series of new thiosemicarbazide derivatives functionalized with an N-(2,2,2-trichloroethyl)carboxamide group at the thioamide nitrogen atom. These compounds were obtained by adding hydrazine hydrate to N-(2,2,2-trichloro-1-isothiocyanatoethyl)carboxamides. Optimization of reaction conditions was carried out under the control of LC-MS analysis. The highest yields were observed at room temperature using MTBE as a solvent. The yield of target products under these conditions was 68–94 %. The structure of the obtained compounds was confirmed by ¹H, ¹³C NMR, and IR spectroscopy data, as well as the selective X-ray diffraction analysis carried out for 3-methyl-N-(2,2,2-trichloro-1-(hydrazinecarbothioamido)ethyl)butanamide.

A polemic is given regarding the volumetric properties reported by Ramadevi and coworkers for binary systems containing either ethylene glycol or glycerol mixed with either hexane or cyclohexane or benzene. The six binary systems studied by the authors are not completely miscible, and separate into a polyhydroxy alcohol-rich liquid phase and an alkane-rich liquid phase.