Chemical Papers最新文献

Sodium gold structure in which sodium (Na) undergoes bonding with gold (Au), due to many special features in material science and nanotechnology. Disodium gold structure ((Na_{2}Au)) can catalyze the chemical reaction, particularly in organic syntheses. The fabrication of gold nanoparticles is concerned with electronics and sensor applications. It is still being researched because of its electrical conductivity properties in energy storage systems. In this paper, we calculate the complex relation between a network of topological indices and the Gibbi’s energy. Using a curve-fitting model, we predict and interpret the Gibbi’s energy, a key thermodynamic parameter dictating stability and reactivity for disodium gold structure, taking into consideration several topological indices. Curves fitted in MATLAB were based on rationality, linearity, and non-linearity using several methods. Using a systematic correlation, we find patterns and relationships between the Gibbs energy and topological descriptors such as the fourth and fifth Zagreb index, Randic, and the atom bond connectivity. In particular, Gibbs energy shows nonlinear dependencies on a number of topological indices, pointing to the complexity of the molecular interactions in disodium gold networks. These findings have enhanced not only the theoretical understanding of topological indices but also provided tools of practical use in predicting thermodynamic behaviors of molecular systems.

One of the major issues facing the world today is water contamination. The substitution of metal ions in the hydroxyapatite structure enhances its application for water treatment. Thus, this work applied Bi³⁺ and Fe³⁺ co-doped hydroxyapatite nanomaterials for the investigation of methyl orange dye photocatalytic degradation. Incorporations of Bi³⁺ and Fe³⁺ ions in the HA structure dramatically changed the light absorption property and the optical bandgap, due to the occurrence of the different electronic transitions of the dopant ions. In addition, the modification brings change in crystallite as well as particle size of HA nanomaterial. Elemental composition analysis inferred that the Ca/P ratio decreased as the dopants were introduced in the crystal system, which confirms direct replacement of Ca²⁺ ions. The co-doped HA nanomaterials showed better photocatalytic degradation of MO dye over the pristine HA due to the synergistic roles of Fe³⁺ and Bi³⁺ ions. It was observed that 98.57% methyl orange was degraded at 180 min of irradiation time using 0.6 g/L of the nanomaterial. Thus, Bi³⁺ and Fe³⁺ co-doped HA nanomaterials can be considered competent heterogeneous photocatalysts for the degradation of azo dyes.

Squamous cell carcinoma antigen (SCCA) is a key biomarker for cervical cancer, and early detection is crucial for improving patient outcomes. Traditional methods like cytological screening and ELISA are limited by high costs and low sensitivity. This study presents an MXene-based electrochemical sensor (MX-iEC-SCCA), which enhances sensitivity and stability due to MXene’s superior conductivity and functional groups. The sensor covers a detection range from 0.01 pg/mL to 10 ng/mL, with an exceptional limit of 0.0036 pg/mL. It shows 1.51% reproducibility and only a 0.3% signal decrease over five weeks, demonstrating excellent stability. In plasma samples, it correlates well with target values (R² = 0.9787), and statistical analysis of 31 samples (15 low-concentration, 16 high-concentration) yields significant results (p = 3.74E-06). ROC curve analysis confirms its performance, with an AUC of 0.982. These results position MX-iEC-SCCA as a reliable, efficient tool for early cervical cancer diagnosis and other cancers.

Cobalt plays a vital role in conventional cathode active materials (CAM) by stabilizing their crystal structure and prevents Li/Ni cation mixing. However, the cobalt content of cathode materials used in lithium-ion batteries must be reduced or eliminated due to the scarcity of cobalt resources, high price fluctuations, and other factors like its toxicity and some environmental and ethical concerns. To generate superior cathode materials for lithium-ion batteries at a cheaper cost and higher energy density, researchers have identified nickel-rich and cobalt-free cathode materials as their primary targets. This study examines how synthesis methods influence the properties of Ni-rich cathode materials, focusing on cation mixing, a key factor in electrochemical degradation and structural instability of LiNi_0.8Mn_0.15Al_0.05O₂ (NMA). Using solgel and coprecipitation methods, we synthesized cobalt-free, nickel-rich NMA and characterized its crystalline phases through XRD, SEM, Raman, FTIR, ICP, and BET techniques. XRD showed that coprecipitation achieved higher crystallinity with well-defined peaks. SEM revealed that coprecipitation produced uniform particles, whereas solgel yielded irregular shapes with wider size distribution. ICP confirmed that coprecipitation closely matched the theoretical Ni:Mn:Al ratio (0.8:0.15:0.05), and BET analysis indicated a surface area of 1.36 m²/g) of NMA performed via solgel method. These results highlight the superior crystallinity, particle uniformity, and compositional accuracy of coprecipitation, making it more effective for enhancing electrochemical stability and efficiency.

Despite the simultaneous presence of organic materials may have technical advantages in shielding delicate metallic objects from corrosive conditions, little is known concerning the way organic compounds interact and the way the functional protective film is formed. For this purpose, pyrazole-pyran-pyrimidine derivative (PPP) was synthesized and employed as potential anti-corrosive inhibitor for aluminium (Al) in 1 M HCl. The results demonstrate that PPP has inhibitory efficiency of 96.8% at 400 mg/L. The PPP adsorption on the surface of Al follows the Langmuir adsorption isotherm, which takes into account both chemisorption and physisorption. Electrochemical impedance spectroscopy (EIS) results demonstrate that charge transfer resistance and double-layer capacitance increases and decreases with the addition of PPP. The adsorption of PPP was confirmed by the atomic force microscopy (AFM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and contact angle micrographs. Furthermore, density functional theory (DFT) and molecular dynamic simulation (MD) study supports the adsorption potential of PPP over the Al (111) and Al₂O₃ (111) surfaces.

Natural clay is considered one of the most attractive substances due to its broad applications and environmental benignity. In this work, Kurdistan montmorillonite clay (KMC) has been easily separated from the soil without any chemical treatment. It is employed as an efficient adsorbent for removing the cationic toxic dyes from the influent. Different methods, such as BET, FESEM, TEM, UV–VIS, XRD, XRF, XPS, and Zeta potential, have been applied to study how well clay works. In an effort to match the isothermal data, Langmuir, Freundlich, Temkin, and Dubinin–Radushkevich equations were used. The experimental findings have shown that a Langmuir isotherm equation provides a good fit for the equilibrium data (R² = 0.999). The rate parameters were assessed using pseudo-first-order, pseudo-second-order, intra-particle diffusion, and liquid film diffusion equations and were consistent with the pseudo-second-order kinetic model (R² = 0.999). Additionally, the results revealed that the clay exhibited a high adsorption capacity (2.45 mg/g) and removal for methylene blue (MB) dye (98%) in one minute. The outcomes show that KMC effectively adsorbs MB dye and may be used as a low-cost substitute in wastewater treatment to get rid of cationic dyes.

The structure-based investigation of the chemical and physical attributes of drugs administered for treating various forms of cancer has gained significant attention, particularly through the implication of topological indices derived from the molecular characteristics of the compounds. A deeper understanding of chemical and physical properties is crucial for drug development, and in this direction, topological indices help bridge the gap between chemistry and the pharmaceutical industry by providing a cost-effective way to determine the physical properties of molecules. This study aims to investigate the topological polynomials and indices of a series of drugs that are employed for the lung cancer treatment. These include adagrasib, alectinib, brigatinib, crizotinib, dacomitinib, entrectinib, gefitinib, lorlatinib, pralsetinib, and sotorasib. A QSPR analysis has been conducted to ascertain the mathematical relationship between the chemical and physical properties of drugs and their topological indices, including exact mass, molecular weight, heavy atom count, complexity, molar refractivity, and polarizability. The topological indices applied to the drugs under consideration exhibit a favorable correlation with the physicochemical properties in this context. Furthermore, a comparison is made between the actual values and those predicted by the QSPR models discussed.

A N-phenylacetyl tryptamine derivative, isolated and identified from Polyphaga plancy, was used as a lead compound to carry out structural optimization for the exploration of fungicidal agents. Here we designed and synthesized a series of tryptamine derivatives bearing 2-(thiazol-4-yl)acetamide by a straightforward method. The results of biological experiments showed that most of the title compounds possessed potential fungicidal activities against Fusarium graminearum, Fusarium oxysporumn, Sclerotinia sclerotiorum, and Curvularia mebaldsii. Especially, PLS-12 provided the EC₅₀ values of 23.5 mg/L, 24.7 mg/L, and 27.4 mg/L against F. oxysporumn, F. graminearum, and S. sclerotiorum, respectively, whose activities were superior or similar to those of hymexazol. This is the first report on the application of plant protection using active derivatives from P. plancyi. It provides valuable scientific insights into the structural optimization and development of active substances derived from P. plancyi, and offers a novel structural precursor for the design of fungicidal molecules.

The hybrid organic–inorganic compound, designated as carboxyl methan aminium monophosphate or C₂H₆NO⁺. H₂PO₄⁻ [Gly-MP], was synthesized through a controlled process involving gradual room temperature evaporation. The structural elucidation was achieved via a thorough examination using single-crystal X-ray diffraction, revealing an asymmetric unit comprising a tetrahedral H₂PO₄⁻ ion and a deprotonated organic cation C₂H₆NO⁺, both residing in general positions. The establishment of crystal cohesion was facilitated by the formation of N–H…O hydrogen bonds between organic cations and inorganic anions, accompanied by H…H exchanges, contributing to the formation of a two-dimensional architecture. The intermolecular interactions and crystal packing of our compound were further investigated through Hirschfeld surface analysis. The electronic distribution of the (HOMO–LUMO) was theoretically rationalized using DFT, revealing a computed HOMO–LUMO gap of 6.48 eV. Experimental techniques including UV–Vis, FTIR, Raman spectroscopy, and computational methods yielded results in close agreement. The study underscores the limited biological activity of Gly-MP in the tested assays, emphasizing its restrained regulatory impact on observed responses. Furthermore, an assessment of the compound’s biological, antioxidant activity and insecticide test was conducted.

In recent years, there has been an electrospun materials development increase for filtration applications due to their distinct functional properties. Electrospun membranes of polyvinylpyrrolidone (PVP) containing TiO₂ particles were synthesized with different temperatures producing different phases. These were incorporated into the membranes. The synthesized membranes were characterized using FTIR-ATR and SEM techniques. The photocatalytic activity of the membranes was evaluated using venlafaxine as a model pollutant. The photocatalytic efficiency was evidenced by photocatalysis tests. The results obtained showed that both membranes containing TiO₂ exhibited excellent photocatalytic activity in the degradation of venlafaxine. After 90 min of UV irradiation, a degradation of up to 85% of the drug was observed. These results highlight the potential use of PVP membranes for the pollutants removal.