Journal of Inorganic and Organometallic Polymers and Materials最新文献

This research delves into a new water-insoluble 1-D coordination polymer (CP), [(dca)Cd(L^2,2)Cd(dca)]_n(1], with a Cd(II) based on a ligand (H₂L^2,2) and sodium dicyanamide (dca), Na⁺(N(CN)₂⁻, which was characterized by spectroscopy, XRD (SCXRD/PXRD), SEM–EDX, ICP-MS, and XPS, to ascertain the structural composition. SCXRD showed that the complex crystallized in the trigonal space group R3c. The Addison parameter (τ) ensures that one Cd(II) has a square-pyramidal geometry and that the other seven coordinated resides in the external O₄ pocket. The compound crystal packing explored weak C–H···π interactions. The Hirshfeld surface (HS) and 2D fingerprint data indicate the presence of significant supramolecular contacts H…N (23.6%) despite the presence of minor O…H (4.3%). Frontier molecular orbital (FMO)/Molecular electrostatic potential (MEP) explains the complex reactivity perspective. The bonding rapports were analysed using the quantum theory of atoms in molecules-noncovalent interactions (QTAIM-NCI), Electron localization function (ELF), and localized orbital locator (LOL) plots. The antimicrobial efficacy of the compounds was assessed against Gram + ve/− ve strains of Escherichia coli, Bacillus subtilis, and Candida albicans. The complex exhibited the most potent antibacterial effects over H₂L^2,2. The structure–activity relationship (SAR) correlates with the biological profile through the chelation/polarization theory of the complex spectrum. Cytotoxicity was evaluated using the Trypan blue exclusion method for Dalton’s lymphoma ascites (DLA) cells and the MTT assay for HepG2 cells. The assay also determined the viability of the human H9c2 cells. Most of the compounds exhibited minimal toxicity toward the H9c2 cell line. The experimental biological findings further confirmed the docking of Staphylococcus aureus and EGFR tyrosine kinase. Overall, these cytotoxic effects imply that higher concentrations of the test compound resulted in decreased cell viability, indicating cell death and a decrease in membrane integrity.

This study explores the potential applications of 2H-WX₂ (X = Se, S) monolayers, which belong to the transition metal dichalcogenides—a class of 2D materials. Utilizing first-principles calculations with PBE and SCAN functionals, the study highlights the superior performance of SCAN-based functionals. The SCAN functional, a meta-GGA (generalized gradient approximation), offers greater accuracy by incorporating constraints based on known physical properties. This leads to better optimization of monolayer structures and closer agreement with experimental lattice constants and band gap values compared to the more commonly used PBE functional. This distinction underscores the scientific impact of using SCAN for studying these materials. The implication of using the SCAN with rvv10 functional suggests either a slight presence or no significant presence of long-range van der Waals interactions in these TMDC monolayers. The hybrid functional (HSE06) closely replicates the experimental band gap, while the GW approximation (GoWo) validates the experimentally known valence band splitting in these monolayers. The Bethe-Salpeter equation is subsequently solved to precisely explore the optical properties of these monolayers. Upon the application of uniaxial tensile strain, the absorption peaks gradually shift towards lower energy regions. Additionally, these monolayers exhibit a transition from a direct to an indirect bandgap under critical strain, making them suitable candidates for optoelectronic devices, photodetection, sensing, and flexible electronics.

Hydroxyapatite (HA) is widely used in biomedical and tissue engineering due to its bioactivity and biocompatibility. Ion doping of HA can improve mechanical, chemical or biological properties, and compositing with other materials can empower the material additional properties such as photocatalytic, photothermal, et al. The incorporation of Ga³⁺ can further increasse the bioactivity and antimicrobial activity of HA, and polydopamine (PDA) has excellent photothermal conversion ability as a photothermal material, which is widely used in anti-tumor and antimicrobial applications. In this study, GaHA (Ga-doped HA) with different doping amounts and different pH hydrothermal environments was prepared by hydrothermal method, and then GaHA@PDA composites were synthesized by coating GaHA with PDA to realize the synergistic antimicrobial effect of Ga³⁺ and PDA. The findings demonstrated that the doping level of Ga³⁺ and surface shape were influenced by the pH and Ga³⁺ concentration of the gallium-containing solution. At a pH of 13, the doping amount of Ga³⁺ in short rod nanoparticles gradually decreases with increasing pH during preparation. Meanwhile the mass fraction of HA is increased from 6.7 to 100%. 1GaHA@PDA has the best photothermal performance. Under the suitable conditions, the solution temperature reach 50 °C, and its photothermal conversion efficiency is high up to 41.2%. And it has good cycle stability. Subsequent in vitro antimicrobial and cellular experiments showed that the prepared GaHA@PDA composites had an antimicrobial rate of more than 99% and no significant cytotoxicity. It shows good biocompatibility and antimicrobial ability. It has promising application prospects in the fields of photothermal antimicrobial and biomedicine.

This study uses the ultrasoft pseudopotential (USP) and generalized gradient approximation (GGA) to investigate modulation in the various features in Thorium Beryllium Oxide ThBeO₃ under static stress in a comprehensive manner. Although there is a notable drop of 25% in lattice volume and a 9% fall in lattice parameters, the crystal lattice is still cubic. Furthermore, there is not a phase transition seen. In addition to influencing the electronic structure, stress also affects the attributes of the electronic structure that are affected by the optical load, including reflectivity, refractive index, absorption, energy loss function, and dielectric function. The presence of blue shift is confirmed by an increase in absorption peak values and a movement of these peaks toward higher energies, making this material a desirable option for optoelectronic applications. By calculating the various mechanical parameters, such as the bulk, shear, and Young moduli, it is further confirmed that the material is inflexible, stiff, mechanically stable, and exhibits strong resistance to shear deformation. Furthermore, the metallic bond nature, ductile behavior, and high-pressure endurance of the material have been disclosed by the application of Cauchy pressure, Pugh/Frantsevich ratios, and Poisson’s ratio. ThBeO₃ exhibits a transition in its electronic band structure (BS) from 2.761 eV to 4.682 eV. To analyze the electronic band structure, the total, and partial density of states (TDOS/PDOS) have been recorded. Since its absorption spectra fall inside the UV spectrum, it is the ideal material to use as a UV filter. Moreover, it would be a good choice for optoelectronic systems because of its conductivity, high refractive index, reflectivity, and absorption.

Heren, chitosan (CH), algae (AL), and montmorillonite clay K10 (MK10) were used in the hydrothermal synthesis of a new Schiff-base system of glutaraldehyde-crosslinked chitosan-based biocomposite (CH-AL-MK10/GL) for the removal of a model cationic dye [MV (2B)] from aqueous environments. Various analytical methods were employed to evaluate the characteristics of the synthesized biocomposite (e.g., BET surface analysis method, elemental analysis, FTIR, SEM–EDX, XRD, and point of zero charge). The key adsorption parameters (CH-AL-MK10/GL dose, pH, and time) were optimized using the BBD model and the optimum adsorption (%) value of 86.4% was achieved at the following operating conditions: CH-AL-MK10/GL dose: 0.99 g/100 mL, pH: 8.3, time: 418 min and a quadratic model was generated for predicting the dye removal values based on the adsorption conditions. The adsorption equilibrium data revealed great compatibility with the pseudo-second order kinetic model and Langmuir and Freundlich isotherm models, achieving a maximum adsorption capacity of 98.3 mg/g at 25 °C. Hence, the adsorption of MV (2B) by CH-AL-MK10/GL was through chemisorption in an initially monolayered fashion which then proceeds to a multilayered model after the surface layer reaches a saturated state. The results of all the characterization methods as well as the adsorption equilibrium studies were utilized to determine the possible interactions between the CH-AL-MK10/GL surface and MV (2B) dye molecules and the electrostatic forces, hydrogen bonding, Yoshida hydrogen bonding and n- π stacking interactions were concluded to be responsible for the adsorption process.

The performance of silver nanoparticles (AgNPs) as highly efficient antimicrobial agents is limited by their agglomeration and instability. Environmentally friendly silver-based nanomaterials have attracted considerable attention, owing to the superior dispersion and antibacterial activity of AgNPs. In this work, polyurushiol (PUL) was used to modify an AgNPs-based material and prepare PUL-decorated AgNPs (PUL-AgNPs). The stability and dispersion of the composites varied with the reaction conditions. The PUL-AgNPs material showed higher antibacterial activity than the AgNPs, with minimum inhibitory concentration (MIC) values against E. coli and S. aureus of 3.13 mg/L (p < 0.01) and 6.25 mg/L (p < 0.01), respectively. PUL-AgNPs also showed inhibitory potential against three microalgae, P. tricornutum, I. zhanjiangensis, and N. closterium. The 72-h LC50 values of PUL-AgNPs for the three algae were 1.95, 1.89, and 4.07 mg/L, respectively. This study shows the promising potential of PUL-AgNPs for antibacterial and anti-microalgae applications, especially for marine antifouling.

Graphical Abstract

Organic transformations play a vital role in enhancing the scope of pharmaceuticals through the design and development of small bioactive molecules. The facile synthesis of these molecules is more feasible in the presence of catalysts. Nowadays, photocatalysts are quickly replacing the earlier ones due to their eco-friendlier nature and by following the rules of green chemistry. Herein, we are proposing the design and development of a covalent organic framework TBP-SE through the loading of erythrosine B on sulfone-conjugated 2-D pyrene assembly (TBP-S). TBP-SE is a highly crystalline (65.9%) COF with good photostability and fast charge separation (band gap, 2.1 eV). In the photocatalytic study, the TBP-SE is observed as a promising heterogeneous catalyst for efficient cyclization of thioamide to 1,2,4-thiadiazole in high yield (96.5%) along with promising recyclability (5 times).

The impact of induced pressure (0–20) GPa on the structural and optoelectronic properties of ABX₃ (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) halide perovskites is investigated here using full-potential linearized augmented plane wave method within the density functional theory. The generalized gradient approximation is utilized to assess the exchange-correlation potential. Additionally, the optoelectronic characteristics of halide perovskite are studied using the modified Becke-Johnson for perovskite potential. There is a good agreement between the computed structural parameters and the existing data, including the bulk modulus, equilibrium lattice constant, total energy, and its pressure derivative. It has been determined from these computations that these materials have an indirect energy band gap (M − Γ) at 0 GPa. At pressures of 10 GPa, RbSrCl₃ and KBaCl₃, and 20 GPa RbSrCl₃, KBaCl₃, KSrBr₃, and RbSrBr₃ transform into direct band gaps due to the high pressure. For the energy range of 0–40 eV, the optical spectra are calculated, including the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. Except for RbSrCl₃, the majority of the investigated attributes for these compounds under 0 and high pressure are reported for the first time. When the elastic characteristics of all cubic compounds are examined using the IRelast software, the results demonstrate the mechanical stability of these compounds. RbSrCl₃ and RbCaBr₃ show a more ductile nature at 0 GPa. While the Debye temperature values of all compounds increase with increasing pressure.

Nanotechnology stands as a ground-breaking domain facilitating the modification of matter at the nanoscale, holding vast potential for advancements in medicine, energy, electronics, and materials science. This research focuses on the environmentally production of bimetallic nanoparticles (BMNPs) composed of silver oxide-nickel oxide (Ag₂O-NiO) byutilizing discarded orange peels (Citrus sinensis (L.) Osbeck) as both reducing and stabilizing agents. Through a series of methodically conducted experiments, the synthesis of nanoparticles was successfully achieved, followed by a comprehensive characterization employing an array of analytical techniques including Ultra Violet visible spectroscopy, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR), and field emission scanning electron microscopy (FESEM). The average size of the synthesized Ag₂O-NiO BMNPs was determined to be 28.8 nm, with remarkable scavenging activity reaching 45% at a concentration of 1000 µg/ml. Additionally, the investigation unveiled the rapid degradation of three different azo dyes methyl red (60%), eosin yellow (65%), and phenol red (87%) respectively, within a timeframe of less than 10 min. Furthermore, the bacterial strain of B. subtilis exhibited the most substantial inhibition zone of 14 mm at a concentration of 200 µl/ml. The study emphasizes the reduction potential and sustainable synthesis pathway demonstrated herein, highlighting the significance of harnessing waste materials for nanoparticle production.

In this study, authors examined the various impacts of a stir-cast ZrC and ZrO₂ particle-reinforced AA8005 matrix composite on the material’s physical and mechanical properties and its evaluation of its microstructure and resistance to wear. ZrO₂ and ZrC reinforcement were uniformly dispersed throughout the aluminium matrix without developing an intermetallic complex, which are unwanted compounds formed between metals that could create brittle phases within the composite, according to XRD measurements. With the addition of ZrC and ZrO₂ reinforcement, the aluminum matrix composite’s ultimate tensile strength (UTS) and microhardness increased. Because of enhanced bonding and a clean interface of reinforced particles, ZrC and ZrO₂ reinforced composite had a much higher ultimate tensile strength than unreinforced AA8005 matrix. An even dispersion of ZrC and ZrO₂ particles inside the matrix is revealed by microstructural investigation using SEM and EDX, which is essential for obtaining the mechanical improvements that have been seen. ZrO₂-reinforced composites demonstrate outstanding wear resistance across a range of loads and sliding circumstances, according to unlubricated pin-on-disc (POD) testing, which was used to evaluate the composites’ wear resistance. Because of ZrO₂ particles’ superior interfacial bonding and great hardness, this phenomenon is explained. The efficiency of ceramic particle reinforcement in enhancing aluminum matrix composites is confirmed by the study’s results, which are consistent with previous research. Notwithstanding, certain obstacles were detected, such as heightened porosity and the economical viability of the reinforcements, emphasizing the need for additional investigation. Overall, this study provides valuable insights into the development of high-performance aluminum matrix composites, emphasizing the benefits of ZrC and ZrO₂ reinforcements in enhancing mechanical properties and wear resistance.