Designed Monomers and Polymers最新文献

The content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C₁₁H₇NSX and R (R = H in P3, R = OCH₃ in P4, and R = Cl in P5) in C₁₈H₉ON₂S₂-R on structural features and band gaps of the polythiophenes containing benzo[d]thiazole and benzo[d]oxazole by the Density Function Theory (DFT) method/calculation. The structural features including the electronic structure lattice constant (a), shape, total energy (E_tot) per cell, and link length (r), are measured via band gap (E_g) prediction with the package of country density (PDOS) and total country density (DOS) of material studio software. The results obtained showed that the link angle and the link length between atoms were not changed significantly while the E_tot was decreased from E_tot = - 1904 eV (in P1) to E_tot = - 2548 eV (in P2) when replacing O with S; and the E_tot of P3 was decreased from E_tot = - 3348 eV (in P3) when replacing OCH₃, Cl on H of P3 corresponding to E_tot = - 3575 eV (P4), - 4264 eV (P5). Similarly, when replacing O in P1 with - S to form P2, the E_g of P1 was dropped from E_g = 0.621 eV to E_g = 0.239 eV for P2. The E_g of P3, P4, and P5 is E_g = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[d]thiazole was added in P1 (changing into P3), the E_g was extremely strongly decreased, nearly 100 times (from E_g = 0.621 eV to E_g = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.

Although hyperbranched polysiloxanes have been extensively studied, they have limited practical applications because of their low glass transition temperatures. In this study, we synthesized benzocyclobutene-functionalized hyperbranched polysiloxane (HB-BCB) via the Piers-Rubinsztajn reaction. The synthesized material was cured and crosslinking occurred at temperatures greater than 200 °C, forming a low-k thermoset resin with high thermostability. The structure of the resin was characterized using nuclear magnetic resonance (NMR) spectroscopy, viz. ¹H NMR and ¹³C NMR spectroscopy. ²⁹Si NMR spectroscopy was used to calculate the degree of branching. Differential scanning calorimetry, dynamic mechanical analysis, and thermogravimetric analysis revealed that the cured resin possesses good high-temperature mechanical properties and exhibits a high thermal decomposition temperature (T_d5 = 512 °C). In addition, the cured resin has a low dielectric constant (k = 2.70 at 1 MHz) and low dissipation factor (2.13 × 10^-3 at 1 MHz). Thus, the prepared resin can function as a low-k material with excellent high-temperature performance. These findings indicate that the performance of crosslinked siloxane is significantly attributed to the introduction of BCB groups and the formation of the highly crosslinked structure.

Since the trimerization of isocyanate occurs easily and controllably to form a clear trifunctional isocyanate ring, this reaction is an ideal candidate for the synthesis of a clear poly(urethane-isocyanurate) network polymer. Poly(urethane-isocyanurate) network polymer (PUI) was prepared from diphenylmethane diisocyanate (MDI) and propylene glycol (PPG) by cyclotrimerization of isocyanate group (NCO). It was proved that the expected product was successfully prepared by NCO determination, fourier transform infrared (FTIR) and gel permeation chromatography (GPC) characterization. The mechanical and thermal properties were characterized. Through the effects of catalyst dosage, polyurethane prepolymer molecular weight, reaction time, reaction temperature and MDI addition on the reaction process, it is determined that under certain other conditions, the step heating method is better for cyclotrimerization reaction. Generally, the better heating conditions are 60 °C/1 h + 80 °C/4 h + 100 °C/2 h + 120 °C/2 h + 140 °C/2 h + 160 °C/2 h. The results of thermogravimetric analysis (TGA) and mechanical properties showed that with the increase of cross-linking points in the polymer structure, the thermal stability, tensile strength, tensile modulus and hardness of PUI increased, while the elongation at break decreased significantly. The glass transition temperature (Tg) of PUI is around 45 °C, and it can be seen that the elastic modulus of the material can range from 58 to 1980 MPa. X-ray diffraction results show that the rubber phase represented by the flexible segment and the plastic phase represented by the rigid structure are amorphous.

Through the reaction between HTrz and Cd(NO₃)₂ · 4H₂O, a new Cd(II) compound of [Cd(Trz) ₂] _n (1, HTrz = 1,2,4-triazole) can be obtained, which has been studied with diffraction analysis by single crystal X-ray as well as powder X-ray diffraction. The structure of 1 can be stable up to 265°C, and the solid samples of 1 emit intense blue luminescence at room temperature. Along with the evaluation of tuberculosis treatment and clinical nursing, related mechanism was also studied here. Firstly, ELISA assay was conducted and the IL-10 and IL-18 released into the alveolar lavage fluid was determined. Apart from this, the real-time RT-PCR was used to reflect surviving gene's relative expression of Mycobacterium tuberculosis after compound treatment.

In the current research, attempt is made to fabricate a nanoemulsion (NE) containing an antifungal agent. The prepared formulation has been expected to enhance skin penetration. It is also studied for in vitro drug release and toxicity assessment. Spontaneous titration method was used for preparation of NE. Prepared NE were characterized for their charge, size, morphology, rheological behaviour, drug release profile, skin permeability. The drug permeation and skin irritation were investigated. The in vitro antifungal activity was inspected using the well agar diffusion method. Miconazole NE showed good penetration in the skin as compared to marketed products. SEM showed semispherical shapes of the droplets. Zeta potential and zeta sizer showed that size was in nano ranges having positive charge.

In this research article, the new donor-acceptor (D-A) monomers developed using 4-methoxy-9-methyl-9 H-carbazole (MMCB) as electron donors and various electron acceptors. DFT and TD-DFT methods at the level of B3LYP with a 6-311 G basis set in a gas and chloroform solvent were used to calculate electronic and optoelectronic properties. To dissect the relationship between the molecular and optoelectronic structures, the impacts of specific acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed. The calculations are also carried out on HOMO-LUMO, atomic orbital densities. The calculated band gap E _g of the monomers considered increases 3,6-MMCB-OCP ≈ 3,6-MMCB-BCO < 3,6-MMCB-SDP < 3,6-MMCB-SCP < 3,6-MMCB-TCP < 3,6-MMCB-TDP < 3,6-MMCB-BCS < 3,6-MMCB-BCT in both in the gas and solvent phases. Subsequently, the optoelectrical properties of E _HOMO , E _LUMO , E _opt , and E _B energies were critically updated. Compared to different monomers, the far lower E _g of the 3,6-MMCB-OCP and 3,6-CB-BCO has shown optoelectronic applications in organic solar cells like BHJ.

Rigid polyurethane foam (RPUF) as a filling material that can enhance the crashworthiness of thin-walled tubes. GO-HGMS hybrid was prepared by solution blending of graphene oxide (GO) and hollow glass microspheres (HGMS). The effect of the composite on the compression properties of RPUF was investigated. The GO-HGMS hybrid was characterized by fourier transform infrared spectroscopy (FTIR), x-ray diffraction(XRD), and scanning electron microscopy (SEM). The compression test and microstructure results show that the best compression performance and the largest apparent density of the composite foam were obtained when the hybrid content was 4 wt %. In addition, the compression test results of empty tubes (ET) and foam-filled tubes (FFT) under lateral load indicate that the combination of lightweight foamed material and thin-walled tube improves the stability of thin-walled tube deformation and the ability of the structure to resist deformation. GO-HGMS/RPUF as the filling material of thin-walled tube structure greatly improves the bearing capacity and energy absorption level of ET.

A flexible polyaniline/polyvinyl chloride (PVC) polymer conductive wire was prepared using flexible PVC polymer as the substrate by the swelling - in-situ polymerization method, the line-shaped dents were pressed on the substrate by the thermodynamic pre-deformation treatment technology. Based on the orthogonal test method, the effects of five main influencing factors - swelling time (A), swelling temperature (B), oxidation temperature (C), oxidation time (D), and oxidant concentration (E) - on the conductivity of the prepared polyaniline/PVC conductive wire was investigated. The results of the orthogonal array testing were subjected to range analysis and analysis of variance (ANOVA), and the influencing factors, in terms of significance, follow the order of swelling temperature, oxidation time, swelling time, oxidation temperature, and oxidant concentration, with the optimal factor-level combination being A₂B₂C₂D₂E₂, which led to a desirable conductivity up to 1.19 × 10^-1 S/cm. In addition, the influence of different conductive line size characteristics on the molecular structure, microstructure, and conductivity of polyaniline/PVC flexible conductive wire was further studied. On the microstructure, as the line width increases, the infrared absorption intensity ratio of the quinone ring and the benzene ring in the polyaniline/PVC conductive wires gradually approaches 1. The microstructure, as the line width of the polyaniline/PVC conductive wire increases, the formed polyaniline gradually changes from flakes and granules to fibrous strips and entangles with each other to form a spatial network structure. The conductivity of the wire increases with the increase of its width up to 1.48 × 10^-1 S/cm.

In this current experiment, by applying the mixed-ligand synthesis method, two coordination polymers (CPs) containing Co(II) were created triumphantly with reaction between 1,3-bis(1-imidazoly)benzene (mbib) and Co(II) salts with the aid of diverse carboxylic ligands, and their chemical formulae are [Co₃(opda)₃(mbib)₄(H₂O)₄]·2H₂O (1, H₂opda is 1,2-phenylenediacetic acid) and [Co(mpda)(mbib)]·H₂O (2, H₂mpda is 1,3-phenylenediacetic acid). The two compounds' magnetic performances suggest that between the adjacent metal ions, there present the antiferromagnetic coupling. The evaluation of their treatment activity against chronic subdural hematoma was carried out and the relevant mechanism was studied simultaneously. Firstly, before the treatment of compound, the chronic subdural hematoma was generated. Furthermore, the enzyme-linked immunosorbent assay detection kit was implemented and in hematoma capsule, the anti-inflammatory cytokines level and pro-inflammatory cytokines level was detected. Additionally, the cytotoxicity of compounds 1 and 2 on the normal human cells was determined with Cell Counting Kit-8 assay. Above all, we proved compound 1 decreased the pro-inflammatory cytokines content and increased the anti-inflammatory cytokines content in the hematoma capsule, which is much stronger than that of compound 2. Both compounds 1 and 2 showed no cytotoxicity on the normal human cells.