Regioselective synthesis of 2,3-disubstituted 1-alkyl pyrrolo[2,3-b] quinoxalines through palladium-catalyzed Heck reaction of chalcones and evaluation of their anti-bacterial activities

The regioselective synthesis of 1-alkyl-2-aryl-3-acyl pyrrolo[2,3-b]quinoxalines through palladium-catalyzed Heck coupling reaction/heteroannulation was reported. The reaction of N-alkyl/benzyl-3-chloroquinoxaline-2-amines with chalcones catalyzed by Pd(OAc)₂ in the presence of KO^tBu, as the base, in DMSO afforded the desired products in good-to-high yields. The MIC and MBC determinations revealed that these compounds could be used in the future research works for the development of antibiotics.     

Electrospun Nylon-66/5-(4-dimethylaminobenzyliden) rhodanine composite nanofibres for solid phase extraction of palladium ions from wastewater samples

In the present work, a simple procedure is presented for the extraction and determination of pre-concentrated trace amounts of palladium ions through solid phase extraction (SPE) and flame atomic absorption spectrophotometry. This process was performed using Nylon-66/5-(4-dimethylaminobenzylidene) rhodanine composite nanofibres. These nanofibres were produced under optimised conditions via two-axial electrospinning technique and characterised by scanning electron microscopy and Fourier-transform infrared spectroscopy. The effect of experimental parameters including solution pH, the type and volume of eluent and contact time was investigated in extraction and desorption process. Under the optimised conditions, good linearity in the range of 0.07–8 μg L^?1 and low detection limit of 0.015 μg L^?1 were obtained. High enrichment factor of 187.5 and good relative standard deviation of ±2.2% at 5 μg L^?1 of palladium had been achieved. The sorbent capacity for palladium adsorption was obtained 27 mg palladium per gram of nanofibres. So, the SPE was successfully applied to pre-concentrate and determine Pd(II) ions with flame atomic absorption spectrophotometer in real samples.     

Preparation and characterization of corn starch/soy protein biocomposite film reinforced with graphene and graphene oxide nanoplatelets

Corn starch (CS) and soy protein isolate (SPI), as inexpensive, abundant, and biodegradable materials, can chemically interact well with each other to produce biofilms. However, to overcome some of their physical and mechanical limitations, it is preferred to use their composite form, employing reinforcing materials. In this study, initially, graphene (G) and graphene oxide (GO) were synthesized by a green method. Then, to enhance the polymer blend final properties, the effects of adding G and GO in the range of 0.5 to 2 wt% on physical and mechanical properties of starch/protein blend were investigated. The results showed that the presence of 0.5‐wt% G and 2‐wt% GO significantly increased the modulus of starch/protein film from 252 to 578 and 449 MPa, respectively. In addition, the thermal stability of CS/SPI/GO (2 wt%) composite film was 50°C to 60°C more than that of the pure starch/protein film. On the other hand, G‐reinforced composite films tended to decline water diffusion compared with the pure polymer film. In addition, the composite film with 2‐wt% GO content had the lowest oxygen permeation rate (3.48 cm³ μm/m²d kpa) among the other composite films.     

Molecular junction of n-thiophenes sandwiched between two Au (111) electrodes

In this work, the electron-transport properties of the molecular junction of oligothiophenes sandwiched between two Au (111) electrodes are studied based on the combination of the density functional theory and non-equilibrium Green’s function (NEGF) approach. From the calculation of electron properties, it is revealed that by increasing the number of thiophenes rings the (highest occupied molecular orbital-lowest unlocked molecular orbital) gap and the total energy decreases. Also, the transmission coefficient at zero voltage and the current–voltage curve for the thiophene molecules is calculated. The results indicate that the electrical conductivity and the value of band gap decrease exponentially with increasing the length of the molecules. Moreover, by simulating this molecular wire, we were able to obtain a current in the range of micro-amperes, which is a good current in the electronic application. However, it is known that the linear-response conductance is overestimated about an order of magnitude or more by the NEGF?+?DFT approach when semi-local approximate functional like PBE is used.     

Investigation of photocatalytic chlorpyrifos degradation by a new silica mesoporous material immobilized by WS2 and Fe3O4 nanoparticles: Application of response surface methodology

In the present research, Fe₃O₄ and WS₂ nanoparticles immobilized on or in KIT-6 (KIT: Korea Institute of Science and Technology) pores (KIT-6/WS₂-Fe₃O₄) were synthesized and studied as a photocatalyst for degradation of representative chlorpyrifos as an organophosphorus pesticide. In addition, the KIT-6/WS₂-Fe₃O₄ photocatalyst was characterized by different methods such as TEM, FESEM-EDS-Mapping, XRD, and N₂ adsorption/desorption surface area, in order to understand their morphology, structural, and physical properties. The photocatalytic performance of this photocatalyst was investigated for degradation of chlorpyrifos by visible light irritation. The effects of variables such as chlorpyrifos concentration, KIT-6/WS₂-Fe₃O₄ nanocatalyst amount, pH, and irradiation time on chlorpyrifos degradation efficiency was studied by central composite design with response surface methodology. The optimum conditions for CP degradation were obtained by 50 mg KIT-6/WS₂-Fe₃O₄ nanocatalyst, and 7.2 ppm chlorpyrifos solution with pH = 6, at 52 min. The pseudo-first-order model with rate constants equal to 0.069 min⁻¹ as best choice efficiency described the chlorpyrifos degradation process according to Langmuir-Hinshelwood kinetic.     

Octic Anharmonic Oscillators: Perturbed Coherent States and the Classical Limit

We use the Poincaré-Linstedt method to find a classical perturbation solution to the octic anharmonic oscillator. Next, we derive perturbed coherent states for this system, calculate the expectation value of the -operator in them and enforce a limiting process to retrieve the classical result from the corresponding quantum one. We have observed a frequency shift proportional to the sixth power of the amplitude for this system. Our results are in agreement with those obtained from Taylor-series method.     

Systematic Analysis of Polymer Molecular Weight Influence on the Organic Photovoltaic Performance

The molecular weight of an electron donor‐conjugated polymer is as essential as other well‐known parameters in the chemical structure of the polymer, such as length and the nature of any side groups (alkyl chains) positioned on the polymeric backbone, as well as their placement, relative strength, the ratio of the donor and acceptor moieties in the backbone of donor–acceptor (D–A)‐conjugated polymers, and the arrangement of their energy levels for organic photovoltaic performance. Finding the “optimal” molecular weight for a specific conjugated polymer is an important aspect for the development of novel photovoltaic polymers. Therefore, it is evident that the chemistry of functional conjugated polymers faces major challenges and materials have to adopt a broad range of specifications in order to be established for high photovoltaic performance. In this review, the approaches followed for enhancing the molecular weight of electron‐donor polymers are presented in detail, as well as how this influences the optoelectronic properties, charge transport properties, structural conformation, morphology, and the photovoltaic performance of the active layer.